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

• ChemBase编号: 566552
• 分子式: C16H23N5O2S2
• 平均质量: 381.51612
• 单一同位素质量: 381.129317
• SMILES: S(=O)(=O)(N(C)C)CCNc1nc(nc(c1)N)SCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CSc1nc(NCCS(=O)(=O)N(C)C)cc(n1)N
• InChI: InChI=1S/C16H23N5O2S2/c1-12-4-6-13(7-5-12)11-24-16-19-14(17)10-15(20-16)18-8-9-25(22,23)21(2)3/h4-7,10H,8-9,11H2,1-3H3,(H3,17,18,19,20)
• InChIKey: QACYDYTUSWJDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-[(6-amino-2-{[(4-methylphenyl)methyl]sulfanyl}pyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
• 别名: 2-({6-amino-2-[(4-methylbenzyl)thio]pyrimidin-4-yl}amino)-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.563473
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.47601834
• LogD (pH = 7.4): 1.8061807
• Log P: 2.2163892
• 摩尔折射率: 106.6665 cm^3
• 极化性: 39.783924 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7