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

• ChemBase编号: 557642
• 分子式: C16H19N7
• 平均质量: 309.36896
• 单一同位素质量: 309.17019364
• SMILES: c1(n(cnn1)C)C(Nc1nc(c2c(nc(cc2)C)C)ccn1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1nncn1C)C
• InChI: InChI=1S/C16H19N7/c1-10-5-6-13(11(2)19-10)14-7-8-17-16(21-14)20-12(3)15-22-18-9-23(15)4/h5-9,12H,1-4H3,(H,17,20,21)
• InChIKey: JRHNWMPZNUZSNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.96548
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.301124
• LogD (pH = 7.4): 0.7791904
• Log P: 0.7906014
• 摩尔折射率: 91.1536 cm^3
• 极化性: 34.229664 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.53
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4