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

• ChemBase编号: 726664
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(nc(nc(c1)C(C)C)C)NC(c1cnccc1)C(C)C
• Canonical SMILES: CC(C(c1cccnc1)Nc1cc(nc(n1)C)C(C)C)C
• InChI: InChI=1S/C17H24N4/c1-11(2)15-9-16(20-13(5)19-15)21-17(12(3)4)14-7-6-8-18-10-14/h6-12,17H,1-5H3,(H,19,20,21)
• InChIKey: WNZUATQWYFKOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-methyl-1-(pyridin-3-yl)propyl]-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-[2-methyl-1-(pyridin-3-yl)propyl]pyrimidin-4-amine
• 别名: 6-isopropyl-2-methyl-N-(2-methyl-1-pyridin-3-ylpropyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.209892
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6061864
• LogD (pH = 7.4): 3.8163788
• Log P: 3.9007478
• 摩尔折射率: 87.517 cm^3
• 极化性: 32.95066 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: 3.61
• LOG S: -3.06
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5