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

• ChemBase编号: 329660
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(c(c(nc1N)CC)C)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNc1nc(N)nc(c1C)CC
• InChI: InChI=1S/C16H22N4O2/c1-5-13-10(2)15(20-16(17)19-13)18-9-11-6-7-12(21-3)8-14(11)22-4/h6-8H,5,9H2,1-4H3,(H3,17,18,19,20)
• InChIKey: YLEKFTSUGWZIDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.800745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.96993995
• LogD (pH = 7.4): 2.255178
• Log P: 2.7212892
• 摩尔折射率: 89.6746 cm^3
• 极化性: 32.654263 Å^3
• 极化表面积: 82.29 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: 2
• Log P: 3.35
• LOG S: -3.68
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 6