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methyl 5-[(1-methoxypropan-2-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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ChemBase ID:
450175
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Molecular Formular:
C26H32N4O5
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Molecular Mass:
480.55608
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Monoisotopic Mass:
480.23727014
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SMILES and InChIs
SMILES:
c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(COC)C)cn2)CCc1ccccc1)C(=O)OC
Canonical SMILES:
COCC(Nc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCc1ccccc1)C(=O)OC)C
InChI:
InChI=1S/C26H32N4O5/c1-17(15-33-2)28-20-13-21-22(29-25(31)19-10-12-35-16-19)23(26(32)34-3)30(24(21)27-14-20)11-9-18-7-5-4-6-8-18/h4-8,13-14,17,19,28H,9-12,15-16H2,1-3H3,(H,29,31)
InChIKey:
VYMLLZZBZWTPEG-UHFFFAOYSA-N
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Cite this record
CBID:450175 http://www.chembase.cn/molecule-450175.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 5-[(1-methoxypropan-2-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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IUPAC Traditional name
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methyl 5-[(1-methoxypropan-2-yl)amino]-3-(oxolane-3-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
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Synonyms
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methyl 5-[(2-methoxy-1-methylethyl)amino]-1-(2-phenylethyl)-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.247183
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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3.2368884
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LogD (pH = 7.4)
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3.2443628
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Log P
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3.2445185
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Molar Refractivity
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135.6221 cm3
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Polarizability
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51.104877 Å3
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Polar Surface Area
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103.71 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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2
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Log P
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3.8
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LOG S
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-6.11
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Polar Surface Area
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103.71 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent