6-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 865269
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(nc(cc(n1)C)NC(Cc1[nH]nc(c1)C)C)c1cnccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H20N6/c1-11(7-15-8-13(3)22-23-15)19-16-9-12(2)20-17(21-16)14-5-4-6-18-10-14/h4-6,8-11H,7H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: HIHMTWXVEHJJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.187128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6119844
• LogD (pH = 7.4): 2.128119
• Log P: 2.140897
• 摩尔折射率: 103.1285 cm^3
• 极化性: 34.427967 Å^3

Provided by Chembridge

• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.39