N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 838711
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c12C(C(=O)NCc3cc4c(nc3)CCC4)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C16H19N5O/c22-16(15-14-13(4-5-17-15)20-9-21-14)19-8-10-6-11-2-1-3-12(11)18-7-10/h6-7,9,15,17H,1-5,8H2,(H,19,22)(H,20,21)
• InChIKey: ZKWRSXKFVCZDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88344
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5954009
• LogD (pH = 7.4): -0.082718864
• Log P: 0.025238354
• Molar Refractivity: 82.6482 cm^3
• Polarizability: 31.61427 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.96
• LOG S: -0.56
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 3