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

• ChemBase编号: 747214
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(nc(ncc1CC)C)NC(Cc1cnccc1)C
• Canonical SMILES: CCc1cnc(nc1NC(Cc1cccnc1)C)C
• InChI: InChI=1S/C15H20N4/c1-4-14-10-17-12(3)19-15(14)18-11(2)8-13-6-5-7-16-9-13/h5-7,9-11H,4,8H2,1-3H3,(H,17,18,19)
• InChIKey: JRCJWLWNECSMBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-4-amine
• 别名: 5-ethyl-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): 1.853495
• LogD (pH = 7.4): 2.8055968
• Log P: 2.8346245
• 摩尔折射率: 79.1257 cm^3
• 极化性: 29.189814 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: 2.94
• LOG S: -2.28
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5