5-ethyl-N4-{[4-(2-methoxyethoxy)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 425471
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(c(cnc1N)CC)NCc1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)CNc1nc(N)ncc1CC
• InChI: InChI=1S/C16H22N4O2/c1-3-13-11-19-16(17)20-15(13)18-10-12-4-6-14(7-5-12)22-9-8-21-2/h4-7,11H,3,8-10H2,1-2H3,(H3,17,18,19,20)
• InChIKey: JFATUJDCWDMYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-{[4-(2-methoxyethoxy)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-{[4-(2-methoxyethoxy)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[4-(2-methoxyethoxy)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.580074
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1919961
• LogD (pH = 7.4): 2.2666085
• Log P: 2.4446476
• 摩尔折射率: 89.6375 cm^3
• 极化性: 32.747246 Å^3
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -2.91
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 8