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

• ChemBase编号: 648421
• 分子式: C16H19N5OS2
• 平均质量: 361.48496
• 单一同位素质量: 361.10310225
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CCNC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C16H19N5OS2/c1-10-20-21-9-11(19-16(21)23-10)6-8-18-15(22)14-5-4-13(24-14)12-3-2-7-17-12/h4-5,9,12,17H,2-3,6-8H2,1H3,(H,18,22)
• InChIKey: ZCYUVFMOAAKRTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.950015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0753272
• LogD (pH = 7.4): 0.066264085
• Log P: 2.0922701
• 摩尔折射率: 115.9479 cm^3
• 极化性: 35.86739 Å^3
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.26
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 5