N-methyl-2-(pyridin-4-yl)-N-(quinolin-8-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 841226
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: C(=O)(N(Cc1c2ncccc2ccc1)C)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1ccncc1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C21H17N5O/c1-26(14-17-5-2-4-15-6-3-9-23-19(15)17)21(27)18-12-24-20(25-13-18)16-7-10-22-11-8-16/h2-13H,14H2,1H3
• InChIKey: OJRUODFHPUPWBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-4-yl)-N-(quinolin-8-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(pyridin-4-yl)-N-(quinolin-8-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-methyl-2-(4-pyridinyl)-N-(8-quinolinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2743473
• LogD (pH = 7.4): 2.2929564
• Log P: 2.2931983
• 摩尔折射率: 113.3822 cm^3
• 极化性: 40.67299 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.57
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4