N-(1-hydroxybutan-2-yl)-N-(thiophen-2-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 835534
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(n2c(nc1)cccc2)C(=O)N(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cnc2n1cccc2)Cc1cccs1)CO
• InChI: InChI=1S/C17H19N3O2S/c1-2-13(12-21)20(11-14-6-5-9-23-14)17(22)15-10-18-16-7-3-4-8-19(15)16/h3-10,13,21H,2,11-12H2,1H3
• InChIKey: LADCPIIIMLQECX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(thiophen-2-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(thiophen-2-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(2-thienylmethyl)imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7833139
• LogD (pH = 7.4): 1.8627586
• Log P: 1.8638929
• 摩尔折射率: 91.4233 cm^3
• 极化性: 34.215347 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 2.23
• LOG S: -3.5
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6