N4-[2-(2,4-dimethoxyphenyl)ethyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 332843
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(c(cnc1N)CC)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNc1nc(N)ncc1CC
• InChI: InChI=1S/C16H22N4O2/c1-4-11-10-19-16(17)20-15(11)18-8-7-12-5-6-13(21-2)9-14(12)22-3/h5-6,9-10H,4,7-8H2,1-3H3,(H3,17,18,19,20)
• InChIKey: ODRUZEATHBGGIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.585726
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3563846
• LogD (pH = 7.4): 2.4324768
• Log P: 2.622613
• 摩尔折射率: 89.8122 cm^3
• 极化性: 32.65843 Å^3
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -3.89
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 7