N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 714325
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C17H19N3O2S/c1-12-8-20-9-15(2-3-16(20)19-12)17(22)18-7-14(10-21)6-13-4-5-23-11-13/h2-5,8-9,11,14,21H,6-7,10H2,1H3,(H,18,22)
• InChIKey: WNSJEEYBWPSMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.244441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.516145
• LogD (pH = 7.4): 1.152153
• Log P: 1.1732318
• 摩尔折射率: 91.8789 cm^3
• 极化性: 34.135696 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.16
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6