N-(3-hydroxy-3-phenylpropyl)-N,4-dimethyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 583074
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N(CCC(c2ccccc2)O)C)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)c1cnc(nc1C)c1cccnc1)C
• InChI: InChI=1S/C21H22N4O2/c1-15-18(14-23-20(24-15)17-9-6-11-22-13-17)21(27)25(2)12-10-19(26)16-7-4-3-5-8-16/h3-9,11,13-14,19,26H,10,12H2,1-2H3
• InChIKey: RHAMYDMGLZCXAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N,4-dimethyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N,4-dimethyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N,4-dimethyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7732198
• LogD (pH = 7.4): 1.7814254
• Log P: 1.7815312
• 摩尔折射率: 114.8803 cm^3
• 极化性: 40.096664 Å^3
• 极化表面积: 79.21 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: 1
• Log P: 1.29
• LOG S: -2.95
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6