N-(1-methanesulfonylpiperidin-4-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 420029
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NC1CCN(S(=O)(=O)C)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O3S/c1-10-8-14-17-13(9-11(2)20(14)18-10)15(21)16-12-4-6-19(7-5-12)24(3,22)23/h8-9,12H,4-7H2,1-3H3,(H,16,21)
• InChIKey: ASGFHESDZASBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-[1-(methylsulfonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.275883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80738014
• LogD (pH = 7.4): -0.8071924
• Log P: -0.80718994
• 摩尔折射率: 100.4412 cm^3
• 极化性: 34.487648 Å^3
• 极化表面积: 96.67 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: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.1
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 2