N,N-dimethyl-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide

• ChemBase编号: 752315
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(S(=O)(=O)N(C)C)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)S(=O)(=O)N(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H24N6O2S/c1-11-10-14(21-15(16-11)12(2)13(3)17-21)19-6-8-20(9-7-19)24(22,23)18(4)5/h10H,6-9H2,1-5H3
• InChIKey: WRNTYBFMLFLIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18649758
• LogD (pH = 7.4): 0.18681562
• Log P: 0.18681967
• 摩尔折射率: 104.1701 cm^3
• 极化性: 36.015896 Å^3
• 极化表面积: 74.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.86
• 极化表面积: 74.05 Å^2
• 可自由旋转的化学键: 1