5-ethyl-N,2-dimethyl-N-[2-(pyridin-4-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 412868
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(nc(ncc1CC)C)N(CCc1ccncc1)C
• Canonical SMILES: CCc1cnc(nc1N(CCc1ccncc1)C)C
• InChI: InChI=1S/C15H20N4/c1-4-14-11-17-12(2)18-15(14)19(3)10-7-13-5-8-16-9-6-13/h5-6,8-9,11H,4,7,10H2,1-3H3
• InChIKey: CULQJPCTXBMVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2-dimethyl-N-[2-(pyridin-4-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N,2-dimethyl-N-[2-(pyridin-4-yl)ethyl]pyrimidin-4-amine
• 别名: 5-ethyl-N,2-dimethyl-N-(2-pyridin-4-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.097894
• LogD (pH = 7.4): 3.0429766
• Log P: 3.0699215
• 摩尔折射率: 78.9417 cm^3
• 极化性: 29.18823 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 2.72
• LOG S: -2.09
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5