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

• ChemBase编号: 765685
• 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(Cc1cnccc1)C
• Canonical SMILES: CC(Nc1cc(nc(n1)C)C(C)C)Cc1cccnc1
• InChI: InChI=1S/C16H22N4/c1-11(2)15-9-16(20-13(4)19-15)18-12(3)8-14-6-5-7-17-10-14/h5-7,9-12H,8H2,1-4H3,(H,18,19,20)
• InChIKey: XHZCYJAVOWYMMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7859209
• LogD (pH = 7.4): 3.2057748
• Log P: 3.3009377
• 摩尔折射率: 83.2764 cm^3
• 极化性: 31.03175 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: 3.33
• LOG S: -2.72
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5