4-(2,6-dimethylpyridin-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 560914
• 分子式: C20H19N7
• 平均质量: 357.41176
• 单一同位素质量: 357.17019364
• SMILES: n1(ncnc1)c1c(CNc2nc(c3c(nc(cc3)C)C)ccn2)cccc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C20H19N7/c1-14-7-8-17(15(2)25-14)18-9-10-22-20(26-18)23-11-16-5-3-4-6-19(16)27-13-21-12-24-27/h3-10,12-13H,11H2,1-2H3,(H,22,23,26)
• InChIKey: UTTNOMUKRZHIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.489428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9130086
• LogD (pH = 7.4): 2.3917952
• Log P: 2.4032152
• 摩尔折射率: 106.8008 cm^3
• 极化性: 40.910694 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.93
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5