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

• ChemBase编号: 667300
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(NC(c2ncccc2C)CC)ncc(cn1)CC
• Canonical SMILES: CCC(c1ncccc1C)Nc1ncc(cn1)CC
• InChI: InChI=1S/C15H20N4/c1-4-12-9-17-15(18-10-12)19-13(5-2)14-11(3)7-6-8-16-14/h6-10,13H,4-5H2,1-3H3,(H,17,18,19)
• InChIKey: QKKWPLLIHRFZFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3469553
• LogD (pH = 7.4): 3.352203
• Log P: 3.3522704
• 摩尔折射率: 78.4969 cm^3
• 极化性: 29.269016 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: 2.83
• LOG S: -2.19
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5