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

• ChemBase编号: 695597
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-(5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 4-(5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4-pyridin-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1972097
• LogD (pH = 7.4): 0.6750637
• Log P: 0.7317895
• 摩尔折射率: 104.86 cm^3
• 极化性: 35.56448 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: 0.25
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 3