N-[(2-aminopyrimidin-5-yl)methyl]-3-(2-methoxyphenyl)-N-methylbenzamide

• ChemBase编号: 784114
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(N(Cc1cnc(nc1)N)C)c1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C20H20N4O2/c1-24(13-14-11-22-20(21)23-12-14)19(25)16-7-5-6-15(10-16)17-8-3-4-9-18(17)26-2/h3-12H,13H2,1-2H3,(H2,21,22,23)
• InChIKey: IVYQVAOKCDROJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-3-(2-methoxyphenyl)-N-methylbenzamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-3-(2-methoxyphenyl)-N-methylbenzamide
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-2'-methoxy-N-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.58003
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4092262
• LogD (pH = 7.4): 2.411585
• Log P: 2.4116151
• 摩尔折射率: 102.4525 cm^3
• 极化性: 39.25525 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.14
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5