N-(2-hydroxy-2-phenylethyl)-2,4-dimethyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 838615
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N(CC(c2ccccc2)O)Cc2ccncc2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N(CC(c1ccccc1)O)Cc1ccncc1
• InChI: InChI=1S/C21H22N4O2/c1-15-19(12-23-16(2)24-15)21(27)25(13-17-8-10-22-11-9-17)14-20(26)18-6-4-3-5-7-18/h3-12,20,26H,13-14H2,1-2H3
• InChIKey: HSIDDUFPWBLJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2,4-dimethyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2,4-dimethyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-2,4-dimethyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4802301
• LogD (pH = 7.4): 1.5893427
• Log P: 1.5909772
• 摩尔折射率: 103.8408 cm^3
• 极化性: 39.3292 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: 0.83
• LOG S: -1.25
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6