4,6-dimethyl-N-[3-methyl-1-(pyridin-3-yl)butyl]pyrimidin-2-amine

• ChemBase编号: 731001
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(nc(cc(n1)C)C)NC(c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1cccnc1)Nc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C16H22N4/c1-11(2)8-15(14-6-5-7-17-10-14)20-16-18-12(3)9-13(4)19-16/h5-7,9-11,15H,8H2,1-4H3,(H,18,19,20)
• InChIKey: MCEATBZOHBVHSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[3-methyl-1-(pyridin-3-yl)butyl]pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-[3-methyl-1-(pyridin-3-yl)butyl]pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-(3-methyl-1-pyridin-3-ylbutyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.346861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4252245
• LogD (pH = 7.4): 2.6383524
• Log P: 2.6415257
• 摩尔折射率: 82.5932 cm^3
• 极化性: 31.110302 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.62
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5