6-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 791166
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H22N4OS/c1-14-4-5-18-21-17(13-23(18)11-14)19(24)20-15-6-8-22(9-7-15)12-16-3-2-10-25-16/h2-5,10-11,13,15H,6-9,12H2,1H3,(H,20,24)
• InChIKey: ZDUFWKMFTAKOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[1-(2-thienylmethyl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.771973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42346093
• LogD (pH = 7.4): 1.3450276
• Log P: 2.397298
• 摩尔折射率: 101.5343 cm^3
• 极化性: 37.983917 Å^3
• 极化表面积: 49.64 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: 2.09
• LOG S: -3.57
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4