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

• ChemBase编号: 817080
• 分子式: C11H20N4O2S
• 平均质量: 272.3671
• 单一同位素质量: 272.1306969
• SMILES: n1c(c(c(nc1N)CC)C)NCCS(=O)(=O)CC
• Canonical SMILES: CCc1nc(N)nc(c1C)NCCS(=O)(=O)CC
• InChI: InChI=1S/C11H20N4O2S/c1-4-9-8(3)10(15-11(12)14-9)13-6-7-18(16,17)5-2/h4-7H2,1-3H3,(H3,12,13,14,15)
• InChIKey: YTVLQZBIBSFGOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.741562
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3186423
• LogD (pH = 7.4): -0.12749365
• Log P: 0.5008483
• 摩尔折射率: 74.8686 cm^3
• 极化性: 27.769297 Å^3
• 极化表面积: 97.97 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: 1.38
• LOG S: -1.31
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 6