N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 548188
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C15H17N5OS/c1-10-4-5-13-19-12(8-20(13)7-10)14(21)17-6-2-3-11-9-22-15(16)18-11/h4-5,7-9H,2-3,6H2,1H3,(H2,16,18)(H,17,21)
• InChIKey: YBVACRANIMYKFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5075164
• LogD (pH = 7.4): 1.5779116
• Log P: 1.5788733
• 摩尔折射率: 87.5076 cm^3
• 极化性: 31.952436 Å^3
• 极化表面积: 85.31 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: 2
• Log P: 1.65
• LOG S: -2.91
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 5