N4-[2-(3,5-dimethylphenoxy)ethyl]-N4,5-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 547372
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(c(cnc1N)C)N(CCOc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(OCCN(c2nc(N)ncc2C)C)cc(c1)C
• InChI: InChI=1S/C16H22N4O/c1-11-7-12(2)9-14(8-11)21-6-5-20(4)15-13(3)10-18-16(17)19-15/h7-10H,5-6H2,1-4H3,(H2,17,18,19)
• InChIKey: VOQHGGXXXGSHPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.62609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5435586
• LogD (pH = 7.4): 3.616356
• Log P: 3.7864106
• 摩尔折射率: 87.7866 cm^3
• 极化性: 31.901728 Å^3
• 极化表面积: 64.27 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: 1
• Log P: 3.79
• LOG S: -4.22
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5