N4-[(4,6-dimethylpyridin-2-yl)methyl]-5-ethyl-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 768683
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(N(Cc2nc(cc(c2)C)C)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N(Cc1cc(C)cc(n1)C)C)N
• InChI: InChI=1S/C15H21N5/c1-5-12-8-17-15(16)19-14(12)20(4)9-13-7-10(2)6-11(3)18-13/h6-8H,5,9H2,1-4H3,(H2,16,17,19)
• InChIKey: KGHRKFYNZZKLDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.558907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2449454
• LogD (pH = 7.4): 2.6397727
• Log P: 2.7931511
• 摩尔折射率: 83.3192 cm^3
• 极化性: 30.321814 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -1.94
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4