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

• ChemBase编号: 678383
• 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(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)Nc1nc(C)ncc1CC
• InChI: InChI=1S/C15H20N4/c1-4-12-10-17-11(3)18-15(12)19-14(5-2)13-6-8-16-9-7-13/h6-10,14H,4-5H2,1-3H3,(H,17,18,19)
• InChIKey: XVBIRNHJUCLNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-[1-(pyridin-4-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-[1-(pyridin-4-yl)propyl]pyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-(1-pyridin-4-ylpropyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.778019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2465353
• LogD (pH = 7.4): 3.029522
• Log P: 3.053534
• 摩尔折射率: 78.8947 cm^3
• 极化性: 29.263988 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: 2.81
• LOG S: -2.17
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5