N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 436951
• 分子式: C15H17N5OS2
• 平均质量: 347.45838
• 单一同位素质量: 347.08745219
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C15H17N5OS2/c1-9-19-20-8-10(18-15(20)22-9)7-17-14(21)13-5-4-12(23-13)11-3-2-6-16-11/h4-5,8,11,16H,2-3,6-7H2,1H3,(H,17,21)
• InChIKey: FFQKVSNOVUVZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3104798
• LogD (pH = 7.4): -0.16957529
• Log P: 1.8552574
• 摩尔折射率: 111.2485 cm^3
• 极化性: 34.03687 Å^3
• 极化表面积: 71.32 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: 2
• Log P: 1.54
• LOG S: -3.05
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 4