N,N-dimethyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide

• ChemBase编号: 788374
• 分子式: C14H26N6O2S
• 平均质量: 342.46024
• 单一同位素质量: 342.1837951
• SMILES: S(=O)(=O)(N1CCN(Cc2cnc(nc2)NCCC)CC1)N(C)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H26N6O2S/c1-4-5-15-14-16-10-13(11-17-14)12-19-6-8-20(9-7-19)23(21,22)18(2)3/h10-11H,4-9,12H2,1-3H3,(H,15,16,17)
• InChIKey: XZGBNVYSXNRTNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-{[2-(propylamino)pyrimidin-5-yl]methyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 15.871958
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6242575
• LogD (pH = 7.4): -0.42094183
• Log P: -0.4176228
• 摩尔折射率: 93.1678 cm^3
• 极化性: 35.7579 Å^3
• 极化表面积: 81.67 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: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: -1.19
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5