N-[2-(2,3-dimethoxyphenyl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 522886
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1c(c(C(=O)NCCc2c(c(OC)ccc2)OC)cnc1c1cnccc1)O
• Canonical SMILES: COc1c(CCNC(=O)c2cnc(nc2O)c2cccnc2)cccc1OC
• InChI: InChI=1S/C20H20N4O4/c1-27-16-7-3-5-13(17(16)28-2)8-10-22-19(25)15-12-23-18(24-20(15)26)14-6-4-9-21-11-14/h3-7,9,11-12H,8,10H2,1-2H3,(H,22,25)(H,23,24,26)
• InChIKey: FUNRDCDUDZCMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(2,3-dimethoxyphenyl)ethyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.751902
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7744687
• LogD (pH = 7.4): 2.7821612
• Log P: 2.7824514
• 摩尔折射率: 114.54 cm^3
• 极化性: 39.69471 Å^3
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.66
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 7