5-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 323682
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1Cc2c(sc(c2)C(=O)N)CC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCc2c(C1)cc(s2)C(=O)N
• InChI: InChI=1S/C16H17N5OS/c1-2-11-8-15(21-14(19-11)3-5-18-21)20-6-4-12-10(9-20)7-13(23-12)16(17)22/h3,5,7-8H,2,4,6,9H2,1H3,(H2,17,22)
• InChIKey: CFDDOBFTDNELHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.865099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.34249
• LogD (pH = 7.4): 2.3425357
• Log P: 2.3425362
• 摩尔折射率: 100.4589 cm^3
• 极化性: 32.978115 Å^3
• 极化表面积: 76.52 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: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.97
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 3