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

• ChemBase编号: 740559
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H26N4OS/c1-14-2-3-18-21-17(13-23(18)12-14)19(24)20-15-4-8-22(9-5-15)16-6-10-25-11-7-16/h2-3,12-13,15-16H,4-11H2,1H3,(H,20,24)
• InChIKey: ZPTYDUVWBZXIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(thian-4-yl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-[1-(thian-4-yl)piperidin-4-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.58
• 极化表面积: 49.64 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.771975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7321013
• LogD (pH = 7.4): -0.32256538
• Log P: 1.6126039
• 摩尔折射率: 104.4849 cm^3
• 极化性: 39.435436 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3