N-[(3-methoxyphenyl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 705535
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C20H20N4O2/c1-24(14-15-7-6-10-18(11-15)26-2)19(25)16-12-21-20(22-13-16)23-17-8-4-3-5-9-17/h3-13H,14H2,1-2H3,(H,21,22,23)
• InChIKey: CEDHMFBOYJLQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(3-methoxybenzyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.811555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0332363
• LogD (pH = 7.4): 3.0332398
• Log P: 3.0332415
• 摩尔折射率: 101.1021 cm^3
• 极化性: 37.896217 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: 1.83
• LOG S: -3.3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6