N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 475096
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C18H19N7O/c1-19-17-20-8-13(9-21-17)12-25(2)16(26)14-10-22-18(23-11-14)24-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,19,20,21)(H,22,23,24)
• InChIKey: ZELVXMPRCMNIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.811407
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.417302
• LogD (pH = 7.4): 1.418944
• Log P: 1.4189665
• 摩尔折射率: 101.443 cm^3
• 极化性: 36.58446 Å^3
• 极化表面积: 95.93 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: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.98
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 6