5-(1-butanoylpyrrolidin-2-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}thiophene-2-carboxamide

• ChemBase编号: 626772
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: n12c(ncc1CNC(=O)c1sc(C3N(C(=O)CCC)CCC3)cc1)cccc2
• Canonical SMILES: CCCC(=O)N1CCCC1c1ccc(s1)C(=O)NCc1cnc2n1cccc2
• InChI: InChI=1S/C21H24N4O2S/c1-2-6-20(26)25-12-5-7-16(25)17-9-10-18(28-17)21(27)23-14-15-13-22-19-8-3-4-11-24(15)19/h3-4,8-11,13,16H,2,5-7,12,14H2,1H3,(H,23,27)
• InChIKey: FYBVYPDSAFTYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-butanoylpyrrolidin-2-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(1-butanoylpyrrolidin-2-yl)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}thiophene-2-carboxamide
• 别名: 5-(1-butyryl-2-pyrrolidinyl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.953306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6625395
• LogD (pH = 7.4): 2.2768822
• Log P: 2.302621
• 摩尔折射率: 110.3286 cm^3
• 极化性: 41.450478 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.48
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 6