N-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 422953
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(NS(=O)(=O)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)NS(=O)(=O)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H25N5O2S/c1-5-13-10-15(21-16(17-13)11(2)12(3)18-21)20-8-6-14(7-9-20)19-24(4,22)23/h10,14,19H,5-9H2,1-4H3
• InChIKey: ZPNHXLCBPGCMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.525113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8517517
• LogD (pH = 7.4): 0.85203546
• Log P: 0.85206825
• 摩尔折射率: 104.7332 cm^3
• 极化性: 36.318993 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.12
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3