4-methyl-N-[3-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]benzene-1-sulfonamide

• ChemBase编号: 490317
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n12c(nc(cc1NCCCNS(=O)(=O)c1ccc(cc1)C)C)ccn2
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C17H21N5O2S/c1-13-4-6-15(7-5-13)25(23,24)20-10-3-9-18-17-12-14(2)21-16-8-11-19-22(16)17/h4-8,11-12,18,20H,3,9-10H2,1-2H3
• InChIKey: NUSQTCHUZHQCAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[3-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-N-[3-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]benzenesulfonamide
• 别名: 4-methyl-N-{3-[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.403909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.551164
• LogD (pH = 7.4): 1.550839
• Log P: 1.5512208
• 摩尔折射率: 108.8624 cm^3
• 极化性: 37.459656 Å^3
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.11
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 6