6-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 614242
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C19H20N4O2S/c1-13-6-7-17-21-15(12-23(17)10-13)18(24)20-14-4-2-8-22(11-14)19(25)16-5-3-9-26-16/h3,5-7,9-10,12,14H,2,4,8,11H2,1H3,(H,20,24)
• InChIKey: YCBVMSKTFBRWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.755372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2022355
• LogD (pH = 7.4): 2.2111814
• Log P: 2.2112968
• 摩尔折射率: 101.6426 cm^3
• 极化性: 37.504677 Å^3
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.54
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3