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

• ChemBase编号: 845108
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(nc(nc(c1CC=C)C)N)NC(c1nc(ccc1)C)C
• Canonical SMILES: C=CCc1c(nc(nc1C)N)NC(c1cccc(n1)C)C
• InChI: InChI=1S/C16H21N5/c1-5-7-13-11(3)20-16(17)21-15(13)19-12(4)14-9-6-8-10(2)18-14/h5-6,8-9,12H,1,7H2,2-4H3,(H3,17,19,20,21)
• InChIKey: LMXLNAMPJLGFRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.815702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.66144377
• LogD (pH = 7.4): 1.8840047
• Log P: 2.4851792
• 摩尔折射率: 87.7737 cm^3
• 极化性: 32.000267 Å^3
• 极化表面积: 76.72 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: 2
• Log P: 2.98
• LOG S: -2.22
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5