6-(2-methoxy-5-methylphenyl)-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 610514
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(cc(nc1N)c1c(ccc(c1)C)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1c1cc(nc(n1)N)N(C)C)C
• InChI: InChI=1S/C14H18N4O/c1-9-5-6-12(19-4)10(7-9)11-8-13(18(2)3)17-14(15)16-11/h5-8H,1-4H3,(H2,15,16,17)
• InChIKey: MCSGWQMDZLCYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxy-5-methylphenyl)-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-(2-methoxy-5-methylphenyl)-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: 6-(2-methoxy-5-methylphenyl)-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.68209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2322054
• LogD (pH = 7.4): 2.9643695
• Log P: 2.9909227
• 摩尔折射率: 78.3794 cm^3
• 极化性: 29.739088 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.42
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3