2,7-dimethyl-N-[1-(thian-4-yl)piperidin-4-yl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 621351
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)NC1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C20H28N4OS/c1-14-3-10-24-18(13-14)21-15(2)19(24)20(25)22-16-4-8-23(9-5-16)17-6-11-26-12-7-17/h3,10,13,16-17H,4-9,11-12H2,1-2H3,(H,22,25)
• InChIKey: INJJLGIDGWLNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-[1-(thian-4-yl)piperidin-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-[1-(thian-4-yl)piperidin-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2,7-dimethyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.148363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1599422
• LogD (pH = 7.4): -0.7837931
• Log P: 1.2781248
• 摩尔折射率: 109.3259 cm^3
• 极化性: 41.201176 Å^3
• 极化表面积: 49.64 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: 2.54
• LOG S: -4.08
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3