N-[2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]methanesulfonamide

• ChemBase编号: 586869
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCCNS(=O)(=O)C
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCCNS(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C17H21N5O2S/c1-12-13(2)21-22-16(18-9-10-19-25(3,23)24)11-15(20-17(12)22)14-7-5-4-6-8-14/h4-8,11,18-19H,9-10H2,1-3H3
• InChIKey: NUWUEJRIVOJMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]methanesulfonamide
• IUPAC传统名: N-[2-({2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]methanesulfonamide
• 别名: N-{2-[(2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.50938
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4095361
• LogD (pH = 7.4): 1.4097773
• Log P: 1.4098107
• 摩尔折射率: 108.6122 cm^3
• 极化性: 38.826553 Å^3
• 极化表面积: 88.39 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: 2
• Log P: 2.24
• LOG S: -3.73
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 5