N,N-dimethyl-4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfonamide

• ChemBase编号: 555754
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCN(S(=O)(=O)N(C)C)CC1
• Canonical SMILES: CC(c1cc(N2CCN(CC2)S(=O)(=O)N(C)C)n2c(n1)ccn2)C
• InChI: InChI=1S/C15H24N6O2S/c1-12(2)13-11-15(21-14(17-13)5-6-16-21)19-7-9-20(10-8-19)24(22,23)18(3)4/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: BQWBJCMPSPEXPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.785504
• LogD (pH = 7.4): 0.78554964
• Log P: 0.78555024
• 摩尔折射率: 103.7388 cm^3
• 极化性: 36.17009 Å^3
• 极化表面积: 74.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.82
• 极化表面积: 74.05 Å^2
• 可自由旋转的化学键: 2