N,2-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 466148
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n12c(=O)c(C(=O)N(C(c3nc(cs3)C)C)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1csc(n1)C(N(C(=O)c1c[nH]c2n(c1=O)nc(c2)C)C)C
• InChI: InChI=1S/C15H17N5O2S/c1-8-5-12-16-6-11(15(22)20(12)18-8)14(21)19(4)10(3)13-17-9(2)7-23-13/h5-7,10,16H,1-4H3
• InChIKey: QGGLJTCBODTPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N,2-dimethyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.88045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6210279
• LogD (pH = 7.4): 0.621018
• Log P: 0.6211561
• 摩尔折射率: 87.3417 cm^3
• 极化性: 32.43107 Å^3
• 极化表面积: 80.12 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: 0.39
• LOG S: -1.95
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3