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

• ChemBase编号: 779442
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)NCc2c(c(OC)ccc2)OC)cnc(nc1)c1ccncc1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H18N4O3/c1-25-16-5-3-4-14(17(16)26-2)10-23-19(24)15-11-21-18(22-12-15)13-6-8-20-9-7-13/h3-9,11-12H,10H2,1-2H3,(H,23,24)
• InChIKey: QMNPUJOPEPRKMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.042195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5092741
• LogD (pH = 7.4): 1.5112019
• Log P: 1.5112274
• 摩尔折射率: 107.4906 cm^3
• 极化性: 37.22841 Å^3
• 极化表面积: 86.23 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.05
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 6