N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide

• ChemBase编号: 487081
• 分子式: C14H16N4OS2
• 平均质量: 320.43304
• 单一同位素质量: 320.07655315
• SMILES: s1c(NC(=O)N2Cc3c(scc3)CC2)nnc1C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)Nc1nnc(s1)C1CCC1
• InChI: InChI=1S/C14H16N4OS2/c19-14(18-6-4-11-10(8-18)5-7-20-11)15-13-17-16-12(21-13)9-2-1-3-9/h5,7,9H,1-4,6,8H2,(H,15,17,19)
• InChIKey: CVUYVVDCKGSDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
• IUPAC传统名: N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-4H,6H,7H-thieno[3,2-c]pyridine-5-carboxamide
• 别名: N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.284077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.808724
• LogD (pH = 7.4): 2.808193
• Log P: 2.8087316
• 摩尔折射率: 85.559 cm^3
• 极化性: 31.115582 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.46
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2