2,6-dimethyl-N-[1-(thian-4-yl)piperidin-4-yl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 409134
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n12c(c(nc1ccc(c2)C)C)C(=O)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cc(C)cc2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H28N4OS/c1-14-3-4-18-21-15(2)19(24(18)13-14)20(25)22-16-5-9-23(10-6-16)17-7-11-26-12-8-17/h3-4,13,16-17H,5-12H2,1-2H3,(H,22,25)
• InChIKey: WPCYZEOAACRQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[1-(thian-4-yl)piperidin-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[1-(thian-4-yl)piperidin-4-yl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2,6-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: 16.112028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2042394
• LogD (pH = 7.4): -0.78213173
• Log P: 1.2781248
• 摩尔折射率: 109.3259 cm^3
• 极化性: 41.19949 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