N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 510000
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H19N5O2/c1-26-19-15(10-13-4-2-6-16(13)23-19)18(25)22-11-14-5-3-7-21-17(14)24-9-8-20-12-24/h3,5,7-10,12H,2,4,6,11H2,1H3,(H,22,25)
• InChIKey: NRNNJKGLXPOKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.337911
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.561137
• LogD (pH = 7.4): 1.9888226
• Log P: 2.0127003
• Molar Refractivity: 107.8279 cm^3
• Polarizability: 36.395527 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.43
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 5