N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 377275
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N(Cc2ncccc2)Cc2ccc(cc2)OC)c(nc(nc1)C)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cnc(nc1C)C)Cc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c1-15-20(12-23-16(2)24-15)21(26)25(14-18-6-4-5-11-22-18)13-17-7-9-19(27-3)10-8-17/h4-12H,13-14H2,1-3H3
• InChIKey: IJLHYVVUGFRWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(4-methoxybenzyl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.167224
• LogD (pH = 7.4): 2.1850064
• Log P: 2.1852381
• 摩尔折射率: 103.8193 cm^3
• 极化性: 39.388058 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.48
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6