4-ethyl-5-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidin-2-amine

• ChemBase编号: 347039
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: S(=O)(=O)(N1CCCC1)CCNc1ncc(c(n1)CC)C
• Canonical SMILES: CCc1nc(NCCS(=O)(=O)N2CCCC2)ncc1C
• InChI: InChI=1S/C13H22N4O2S/c1-3-12-11(2)10-15-13(16-12)14-6-9-20(18,19)17-7-4-5-8-17/h10H,3-9H2,1-2H3,(H,14,15,16)
• InChIKey: ORAQSWRPZMLOAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.825806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.831945
• LogD (pH = 7.4): 0.8450219
• Log P: 0.84519136
• 摩尔折射率: 80.6778 cm^3
• 极化性: 30.718678 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.21
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5