N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 620530
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC(Cc1cscc1)CO)C
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C17H20N4O2S/c1-11-5-16-19-15(6-12(2)21(16)20-11)17(23)18-8-14(9-22)7-13-3-4-24-10-13/h3-6,10,14,22H,7-9H2,1-2H3,(H,18,23)
• InChIKey: OOSMXCXMDHGYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.150454
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6518763
• LogD (pH = 7.4): 1.6520642
• Log P: 1.6520667
• 摩尔折射率: 104.4938 cm^3
• 极化性: 35.02458 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.09
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6