N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 820840
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: n12c(C(=O)Nc3c(N4CC(CCC4)C)ccc(C(=O)N)c3)csc1nc(c2)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1csc2n1cc(n2)C)C(=O)N
• InChI: InChI=1S/C20H23N5O2S/c1-12-4-3-7-24(9-12)16-6-5-14(18(21)26)8-15(16)23-19(27)17-11-28-20-22-13(2)10-25(17)20/h5-6,8,10-12H,3-4,7,9H2,1-2H3,(H2,21,26)(H,23,27)
• InChIKey: CCEACURXZINVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.761434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0998619
• LogD (pH = 7.4): 2.1103764
• Log P: 2.11053
• 摩尔折射率: 123.6355 cm^3
• 极化性: 40.688816 Å^3
• 极化表面积: 92.73 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: 2
• Log P: 3.31
• LOG S: -4.92
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4