N,N-dimethyl-2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethane-1-sulfonamide

• ChemBase编号: 350882
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n12c(nc(cc1NCCS(=O)(=O)N(C)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCS(=O)(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C17H21N5O2S/c1-13-11-17-19-15(14-7-5-4-6-8-14)12-16(22(17)20-13)18-9-10-25(23,24)21(2)3/h4-8,11-12,18H,9-10H2,1-3H3
• InChIKey: BMLWKBNIUAXRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethane-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-({2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethanesulfonamide
• 别名: N,N-dimethyl-2-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2719299
• LogD (pH = 7.4): 1.2722504
• Log P: 1.2722545
• 摩尔折射率: 108.5915 cm^3
• 极化性: 38.906887 Å^3
• 极化表面积: 79.6 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.01
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5