2-methyl-6-(propan-2-yl)-N-[1-(pyridin-2-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 380146
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(nc(nc(c1)C(C)C)C)NC(c1ncccc1)CC
• Canonical SMILES: CCC(c1ccccn1)Nc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C16H22N4/c1-5-13(14-8-6-7-9-17-14)20-16-10-15(11(2)3)18-12(4)19-16/h6-11,13H,5H2,1-4H3,(H,18,19,20)
• InChIKey: BXOWBRBEWYFKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(propan-2-yl)-N-[1-(pyridin-2-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-[1-(pyridin-2-yl)propyl]pyrimidin-4-amine
• 别名: 6-isopropyl-2-methyl-N-(1-pyridin-2-ylpropyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.369812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5730934
• LogD (pH = 7.4): 3.7114112
• Log P: 3.792959
• 摩尔折射率: 82.5983 cm^3
• 极化性: 31.107277 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