5-ethyl-6-methyl-N4-[1-(5-methylpyridin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 426239
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(nc(nc(c1CC)C)N)NC(c1ncc(cc1)C)C
• Canonical SMILES: CCc1c(nc(nc1C)N)NC(c1ccc(cn1)C)C
• InChI: InChI=1S/C15H21N5/c1-5-12-10(3)19-15(16)20-14(12)18-11(4)13-7-6-9(2)8-17-13/h6-8,11H,5H2,1-4H3,(H3,16,18,19,20)
• InChIKey: YOCLQGGRKQOHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-[1-(5-methylpyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-[1-(5-methylpyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-[1-(5-methylpyridin-2-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

Provided by Chembridge

• LOG S: -1.83
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.96

JChem

• 摩尔折射率: 83.5783 cm^3
• 极化性: 30.321768 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.575087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.934892
• LogD (pH = 7.4): 2.1977909
• Log P: 2.7266495