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

• ChemBase编号: 436311
• 分子式: C11H12N4OS2
• 平均质量: 280.36918
• 单一同位素质量: 280.04525302
• SMILES: n1c(NC(=O)N2Cc3c(scc3)CC2)snc1C
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)Nc1snc(n1)C
• InChI: InChI=1S/C11H12N4OS2/c1-7-12-10(18-14-7)13-11(16)15-4-2-9-8(6-15)3-5-17-9/h3,5H,2,4,6H2,1H3,(H,12,13,14,16)
• InChIKey: ABBUEZPUWJBOTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.225601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5799315
• LogD (pH = 7.4): 2.5793192
• Log P: 2.5799453
• 摩尔折射率: 73.433 cm^3
• 极化性: 26.352242 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.43
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 1