4-(5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase ID: 695597
• Molecular Formular: C18H17N7
• Molecular Mass: 331.37448
• Monoisotopic Mass: 331.15454358
• SMILES: c1(c2n(nc1)cccn2)CN1C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1cnn2c1nccc2
• InChI: InChI=1S/C18H17N7/c1-5-20-18-14(10-23-25(18)8-1)11-24-9-4-15-16(22-12-21-15)17(24)13-2-6-19-7-3-13/h1-3,5-8,10,12,17H,4,9,11H2,(H,21,22)
• InChIKey: PZTNLIQHWCJTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC Traditional name: 4-(5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• Synonyms: 5-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4-pyridin-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1972097
• LogD (pH = 7.4): 0.6750637
• Log P: 0.7317895
• Molar Refractivity: 104.86 cm^3
• Polarizability: 35.56448 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: 0.25
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 3