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methyl 1-benzyl-5-(cyclopentylamino)-3-cyclopropaneamido-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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ChemBase ID:
322233
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Molecular Formular:
C25H28N4O3
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Molecular Mass:
432.51482
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Monoisotopic Mass:
432.21614078
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SMILES and InChIs
SMILES:
c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC1CCCC1)NC(=O)C1CC1)C(=O)OC
Canonical SMILES:
COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NC1CCCC1
InChI:
InChI=1S/C25H28N4O3/c1-32-25(31)22-21(28-24(30)17-11-12-17)20-13-19(27-18-9-5-6-10-18)14-26-23(20)29(22)15-16-7-3-2-4-8-16/h2-4,7-8,13-14,17-18,27H,5-6,9-12,15H2,1H3,(H,28,30)
InChIKey:
OUGROSBWNJNTFL-UHFFFAOYSA-N
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Cite this record
CBID:322233 http://www.chembase.cn/molecule-322233.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 1-benzyl-5-(cyclopentylamino)-3-cyclopropaneamido-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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IUPAC Traditional name
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methyl 1-benzyl-5-(cyclopentylamino)-3-cyclopropaneamidopyrrolo[2,3-b]pyridine-2-carboxylate
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Synonyms
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methyl 1-benzyl-5-(cyclopentylamino)-3-[(cyclopropylcarbonyl)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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11.298049
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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4.579093
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LogD (pH = 7.4)
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4.58824
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Log P
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4.5884113
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Molar Refractivity
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125.2215 cm3
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Polarizability
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47.211548 Å3
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Polar Surface Area
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85.25 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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5.17
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LOG S
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-8.38
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Polar Surface Area
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85.25 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent