5-ethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 689242
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(ncc(cn1)CC)NC(Cc1ncccc1C)C
• Canonical SMILES: CCc1cnc(nc1)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C15H20N4/c1-4-13-9-17-15(18-10-13)19-12(3)8-14-11(2)6-5-7-16-14/h5-7,9-10,12H,4,8H2,1-3H3,(H,17,18,19)
• InChIKey: UBYRBYCULWJRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-2-amine
• 别名: 5-ethyl-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.752587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4362662
• LogD (pH = 7.4): 2.9029465
• Log P: 2.9145713
• 摩尔折射率: 78.5972 cm^3
• 极化性: 29.193878 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: 2.72
• LOG S: -2.09
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5