N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide

• ChemBase编号: 747525
• 分子式: C25H22N4O
• 平均质量: 394.46838
• 单一同位素质量: 394.17936134
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccncc1)NC(c1ncccc1C)C1CC1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccncc1)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C25H22N4O/c1-16-5-4-12-27-23(16)24(18-8-9-18)29-25(30)20-15-22(17-10-13-26-14-11-17)28-21-7-3-2-6-19(20)21/h2-7,10-15,18,24H,8-9H2,1H3,(H,29,30)
• InChIKey: RHUOWPXQKJKFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-2-(pyridin-4-yl)quinoline-4-carboxamide
• 别名: N-[cyclopropyl(3-methyl-2-pyridinyl)methyl]-2-(4-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.195164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0499115
• LogD (pH = 7.4): 4.1139894
• Log P: 4.1148477
• 摩尔折射率: 115.2237 cm^3
• 极化性: 47.012993 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.47
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5