N,N-dimethyl-4-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 380126
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: S(=O)(=O)(c1ccc(CNc2n3c(nc(c2)C)ccn3)cc1)N(C)C
• Canonical SMILES: Cc1cc(NCc2ccc(cc2)S(=O)(=O)N(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C16H19N5O2S/c1-12-10-16(21-15(19-12)8-9-18-21)17-11-13-4-6-14(7-5-13)24(22,23)20(2)3/h4-10,17H,11H2,1-3H3
• InChIKey: SSOMFWRDPWOLGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]benzenesulfonamide
• 别名: N,N-dimethyl-4-{[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}benzenesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1242181
• LogD (pH = 7.4): 1.1242673
• Log P: 1.1242679
• 摩尔折射率: 104.3761 cm^3
• 极化性: 35.693752 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.26
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4