N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 795543
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC(c1sccc1)O)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCC(c1cccs1)O
• InChI: InChI=1S/C15H16N4O2S/c1-9-6-14-17-11(7-10(2)19(14)18-9)15(21)16-8-12(20)13-4-3-5-22-13/h3-7,12,20H,8H2,1-2H3,(H,16,21)
• InChIKey: PUFFDYZIJJUDNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(thiophen-2-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[2-hydroxy-2-(2-thienyl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.549645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4509001
• LogD (pH = 7.4): 1.4510876
• Log P: 1.4510903
• 摩尔折射率: 94.5829 cm^3
• 极化性: 31.361744 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.47
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 4