N-[1-(2,5-dimethoxyphenyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 784891
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1c(c(C(=O)NC(c2c(ccc(c2)OC)OC)C)cnc1c1ncccc1)O
• Canonical SMILES: COc1ccc(c(c1)C(NC(=O)c1cnc(nc1O)c1ccccn1)C)OC
• InChI: InChI=1S/C20H20N4O4/c1-12(14-10-13(27-2)7-8-17(14)28-3)23-19(25)15-11-22-18(24-20(15)26)16-6-4-5-9-21-16/h4-12H,1-3H3,(H,23,25)(H,22,24,26)
• InChIKey: YDFHPTZKFIMDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-dimethoxyphenyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2,5-dimethoxyphenyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(2,5-dimethoxyphenyl)ethyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.616782
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.3057237
• LogD (pH = 7.4): 3.3055031
• Log P: 3.3057594
• 摩尔折射率: 113.8318 cm^3
• 极化性: 39.69659 Å^3
• 极化表面积: 106.46 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: 7
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.13
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 6