5-[1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 794575
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)CCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c20-19(25)16-8-7-15(26-16)14-4-3-11-23(14)18(24)9-6-13-12-22-10-2-1-5-17(22)21-13/h1-2,5,7-8,10,12,14H,3-4,6,9,11H2,(H2,20,25)
• InChIKey: ZXPZSWGAKPRWDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7028136
• LogD (pH = 7.4): 1.414819
• Log P: 1.4421906
• 摩尔折射率: 100.613 cm^3
• 极化性: 37.780926 Å^3
• 极化表面积: 80.7 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: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.29
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 5