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

• ChemBase编号: 437564
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(c(c(nc1N)C)CC)NCCOCc1ccccc1
• Canonical SMILES: CCc1c(NCCOCc2ccccc2)nc(nc1C)N
• InChI: InChI=1S/C16H22N4O/c1-3-14-12(2)19-16(17)20-15(14)18-9-10-21-11-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H3,17,18,19,20)
• InChIKey: WQRIWIURSKDCKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.76404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93605465
• LogD (pH = 7.4): 2.1669905
• Log P: 2.733689
• 摩尔折射率: 87.7658 cm^3
• 极化性: 31.988417 Å^3
• 极化表面积: 73.06 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: 3
• 质子供体: 2
• Log P: 3.8
• LOG S: -3.45
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 7