5-(oxolan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}thiophene-2-carboxamide

• ChemBase编号: 757253
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c12n(ncc1CNC(=O)c1sc(cc1)C1OCCC1)cccn2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C16H16N4O2S/c21-16(14-5-4-13(23-14)12-3-1-8-22-12)18-9-11-10-19-20-7-2-6-17-15(11)20/h2,4-7,10,12H,1,3,8-9H2,(H,18,21)
• InChIKey: VVZXQOUCPQCXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}thiophene-2-carboxamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.674935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8384055
• LogD (pH = 7.4): 1.8384237
• Log P: 1.8384242
• 摩尔折射率: 97.8136 cm^3
• 极化性: 32.704353 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 0.84
• LOG S: -2.31
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4