5-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 539913
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1c[nH]c(=O)cc1)C2
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C17H15N5O2/c23-15-4-3-12(9-19-15)17(24)22-7-5-13-14(10-22)21-16(20-13)11-2-1-6-18-8-11/h1-4,6,8-9H,5,7,10H2,(H,19,23)(H,20,21)
• InChIKey: QMVFZSKYFFQCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-pyridin-2-one
• 别名: 5-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.531225
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8508697
• LogD (pH = 7.4): -0.68478876
• Log P: -0.68191373
• 摩尔折射率: 98.9475 cm^3
• 极化性: 33.56795 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.01
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2