4-(2,6-dimethylpyridin-3-yl)-N-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 523828
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCC(C)C
• Canonical SMILES: CC(CNc1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C15H20N4/c1-10(2)9-17-15-16-8-7-14(19-15)13-6-5-11(3)18-12(13)4/h5-8,10H,9H2,1-4H3,(H,16,17,19)
• InChIKey: UUYGCFWPAFBUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-isobutylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.667001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0329704
• LogD (pH = 7.4): 2.5123181
• Log P: 2.5237465
• 摩尔折射率: 78.3966 cm^3
• 极化性: 30.661816 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.64
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4