N-methyl-2-(methylamino)-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 690775
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(c1cnc(nc1)NC)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C20H20N4O2/c1-21-20-22-12-16(13-23-20)19(25)24(2)14-15-8-10-18(11-9-15)26-17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,21,22,23)
• InChIKey: MBGPEIKOTBQNNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylamino)-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(methylamino)-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-methyl-2-(methylamino)-N-(4-phenoxybenzyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.817925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7239585
• LogD (pH = 7.4): 2.7240512
• Log P: 2.7240524
• 摩尔折射率: 102.5873 cm^3
• 极化性: 37.955414 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.62
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6