2-(2-cyclopropylpyrimidin-5-yl)-N-methyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 431414
• 分子式: C24H21N5O
• 平均质量: 395.45644
• 单一同位素质量: 395.17461032
• SMILES: c1(C(=O)N(Cc2cnccc2)C)cc(nc2c1cccc2)c1cnc(nc1)C1CC1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cnc(nc1)C1CC1)Cc1cccnc1
• InChI: InChI=1S/C24H21N5O/c1-29(15-16-5-4-10-25-12-16)24(30)20-11-22(28-21-7-3-2-6-19(20)21)18-13-26-23(27-14-18)17-8-9-17/h2-7,10-14,17H,8-9,15H2,1H3
• InChIKey: ACDXKXOUSOVIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-N-methyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-N-methyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide
• 别名: 2-(2-cyclopropylpyrimidin-5-yl)-N-methyl-N-(pyridin-3-ylmethyl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1362133
• LogD (pH = 7.4): 3.2081056
• Log P: 3.2091234
• 摩尔折射率: 114.7589 cm^3
• 极化性: 46.091114 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.71
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5