2-{[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 841398
• 分子式: C12H23N5O2S2
• 平均质量: 333.47332
• 单一同位素质量: 333.129317
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(nc(c1)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCCS(=O)(=O)N(C)C)cc(n1)N
• InChI: InChI=1S/C12H23N5O2S2/c1-4-5-7-20-12-15-10(13)9-11(16-12)14-6-8-21(18,19)17(2)3/h9H,4-8H2,1-3H3,(H3,13,14,15,16)
• InChIKey: KRDDMSCJBNBUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-{[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]amino}-N,N-dimethylethanesulfonamide
• 别名: 2-{[6-amino-2-(butylthio)pyrimidin-4-yl]amino}-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.575752
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.46214372
• LogD (pH = 7.4): 0.8550975
• Log P: 1.3023938
• 摩尔折射率: 90.8863 cm^3
• 极化性: 33.982647 Å^3
• 极化表面积: 101.21 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: 2.07
• LOG S: -3.4
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 8