N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 422592
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n12c(C(=O)NC3CN(C4Cc5c(C4)cccc5)CCC3)csc1nc(c2)C
• Canonical SMILES: Cc1cn2c(n1)scc2C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4OS/c1-14-11-25-19(13-27-21(25)22-14)20(26)23-17-7-4-8-24(12-17)18-9-15-5-2-3-6-16(15)10-18/h2-3,5-6,11,13,17-18H,4,7-10,12H2,1H3,(H,23,26)
• InChIKey: BFVAGYZZHANWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.176268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32383204
• LogD (pH = 7.4): 1.4473029
• Log P: 2.5159373
• 摩尔折射率: 119.5342 cm^3
• 极化性: 40.82166 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.33
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 3