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

• ChemBase编号: 743473
• 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)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C17H20N4OS/c1-5-14(17-19-11(3)12(4)23-17)20-16(22)13-6-7-15-18-10(2)8-21(15)9-13/h6-9,14H,5H2,1-4H3,(H,20,22)
• InChIKey: DDTFARHXCVQWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[1-(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: 14.107358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6353127
• LogD (pH = 7.4): 2.2692845
• Log P: 2.290186
• 摩尔折射率: 92.3167 cm^3
• 极化性: 34.31433 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 3.33
• LOG S: -4.44
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4