N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 489073
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCCc1nc(c(s1)C)C
• Canonical SMILES: Cc1nc2n(c1)cc(cc2)C(=O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H20N4OS/c1-11-9-21-10-14(6-7-15(21)19-11)17(22)18-8-4-5-16-20-12(2)13(3)23-16/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,22)
• InChIKey: BPLXGWQKSNPHNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.279438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0661613
• LogD (pH = 7.4): 1.7034729
• Log P: 1.7245733
• 摩尔折射率: 92.7532 cm^3
• 极化性: 34.314186 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.01
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5