N-methyl-2-(propan-2-yl)-N-(quinolin-2-ylmethyl)pyrimidine-4-carboxamide

• ChemBase编号: 350986
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(C(=O)N(Cc2nc3c(cc2)cccc3)C)ccnc1C(C)C
• Canonical SMILES: CN(C(=O)c1ccnc(n1)C(C)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H20N4O/c1-13(2)18-20-11-10-17(22-18)19(24)23(3)12-15-9-8-14-6-4-5-7-16(14)21-15/h4-11,13H,12H2,1-3H3
• InChIKey: NWZDZOCTVVOBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(propan-2-yl)-N-(quinolin-2-ylmethyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-methyl-N-(quinolin-2-ylmethyl)pyrimidine-4-carboxamide
• 别名: 2-isopropyl-N-methyl-N-(quinolin-2-ylmethyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4108977
• LogD (pH = 7.4): 3.415423
• Log P: 3.415481
• 摩尔折射率: 93.0596 cm^3
• 极化性: 36.728977 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.09
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4