N4-[(3-ethoxy-4-methoxyphenyl)methyl]-N4,5-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 746016
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(N(Cc2cc(c(cc2)OC)OCC)C)c(cnc1N)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN(c1nc(N)ncc1C)C
• InChI: InChI=1S/C16H22N4O2/c1-5-22-14-8-12(6-7-13(14)21-4)10-20(3)15-11(2)9-18-16(17)19-15/h6-9H,5,10H2,1-4H3,(H2,17,18,19)
• InChIKey: QPAMIBIUCGIRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3-ethoxy-4-methoxyphenyl)methyl]-N4,5-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(3-ethoxy-4-methoxyphenyl)methyl]-N4,5-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-(3-ethoxy-4-methoxybenzyl)-N~4~,5-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.623001
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6460179
• LogD (pH = 7.4): 2.7171319
• Log P: 2.8814569
• 摩尔折射率: 89.4396 cm^3
• 极化性: 32.732697 Å^3
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.24
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 6