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methyl 5-(cycloheptylamino)-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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ChemBase ID:
450174
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Molecular Formular:
C25H32N4O4
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Molecular Mass:
452.54598
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Monoisotopic Mass:
452.24235552
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SMILES and InChIs
SMILES:
c1(c(c2c(n1CC(C)C)ncc(c2)NC1CCCCCC1)NC(=O)c1cocc1)C(=O)OC
Canonical SMILES:
COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC1CCCCCC1
InChI:
InChI=1S/C25H32N4O4/c1-16(2)14-29-22(25(31)32-3)21(28-24(30)17-10-11-33-15-17)20-12-19(13-26-23(20)29)27-18-8-6-4-5-7-9-18/h10-13,15-16,18,27H,4-9,14H2,1-3H3,(H,28,30)
InChIKey:
WCQRQORGCXRNGN-UHFFFAOYSA-N
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Cite this record
CBID:450174 http://www.chembase.cn/molecule-450174.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 5-(cycloheptylamino)-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
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IUPAC Traditional name
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methyl 5-(cycloheptylamino)-3-(furan-3-amido)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
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Synonyms
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methyl 5-(cycloheptylamino)-3-(3-furoylamino)-1-isobutyl-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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12.134519
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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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5.201819
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LogD (pH = 7.4)
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5.2118645
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Log P
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5.2120023
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Molar Refractivity
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129.3398 cm3
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Polarizability
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48.479992 Å3
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Polar Surface Area
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98.39 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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false
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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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Log P
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6.29
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LOG S
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-6.8
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Polar Surface Area
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98.39 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent