N4-[1-(3,4-dimethylphenyl)ethyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 597406
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c(NC(c2cc(c(cc2)C)C)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1NC(c1ccc(c(c1)C)C)C)N
• InChI: InChI=1S/C16H22N4/c1-5-13-9-18-16(17)20-15(13)19-12(4)14-7-6-10(2)11(3)8-14/h6-9,12H,5H2,1-4H3,(H3,17,18,19,20)
• InChIKey: VSRJOALKCJOYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(3,4-dimethylphenyl)ethyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(3,4-dimethylphenyl)ethyl]-5-ethylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(3,4-dimethylphenyl)ethyl]-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.560717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8488715
• LogD (pH = 7.4): 3.9219198
• Log P: 4.092712
• 摩尔折射率: 86.632 cm^3
• 极化性: 31.229305 Å^3
• 极化表面积: 63.83 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: 2
• 质子供体: 2
• Log P: 4.45
• LOG S: -4.13
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4