N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 330900
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• InChI: InChI=1S/C17H17N7O/c1-18-17-22-7-12(8-23-17)11-24(2)16(25)14-9-20-15(21-10-14)13-3-5-19-6-4-13/h3-10H,11H2,1-2H3,(H,18,22,23)
• InChIKey: REXSRGMPJABLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.34543458
• LogD (pH = 7.4): 0.34898114
• Log P: 0.34902647
• 摩尔折射率: 106.265 cm^3
• 极化性: 35.229973 Å^3
• 极化表面积: 96.79 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: 6
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.14
• 极化表面积: 96.79 Å^2
• 可自由旋转的化学键: 5