N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(1-propanoylpyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 537985
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1sc(C2N(C(=O)CC)CCC2)cc1
• Canonical SMILES: CCC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H24N4O2S/c1-2-18(24)22-11-5-6-13(22)14-8-9-15(26-14)19(25)21-17-12-20-16-7-3-4-10-23(16)17/h8-9,12-13H,2-7,10-11H2,1H3,(H,21,25)
• InChIKey: XMBZPQXSWRNERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(1-propanoylpyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(1-propanoylpyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-propionyl-2-pyrrolidinyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.085279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7741405
• LogD (pH = 7.4): 2.4058924
• Log P: 2.4339764
• 摩尔折射率: 101.9593 cm^3
• 极化性: 38.313087 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4