N-methyl-2-(phenylamino)-N-(quinolin-5-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 710244
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: C(=O)(N(Cc1c2c(nccc2)ccc1)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C22H19N5O/c1-27(15-16-7-5-11-20-19(16)10-6-12-23-20)21(28)17-13-24-22(25-14-17)26-18-8-3-2-4-9-18/h2-14H,15H2,1H3,(H,24,25,26)
• InChIKey: WKCVCFMUZMGHFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(phenylamino)-N-(quinolin-5-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(phenylamino)-N-(quinolin-5-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-(5-quinolinylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.811541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3304787
• LogD (pH = 7.4): 3.348333
• Log P: 3.3485675
• 摩尔折射率: 108.5602 cm^3
• 极化性: 42.013268 Å^3
• 极化表面积: 71.01 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: 1.78
• LOG S: -3.41
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5