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

• ChemBase编号: 788505
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCC(CN1CCNCC1)O
• Canonical SMILES: OC(CN1CCNCC1)CNC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C16H23N5O2/c1-12-9-21-10-13(2-3-15(21)19-12)16(23)18-8-14(22)11-20-6-4-17-5-7-20/h2-3,9-10,14,17,22H,4-8,11H2,1H3,(H,18,23)
• InChIKey: FIQDBINKVANVTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.053969
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.9930954
• LogD (pH = 7.4): -3.03496
• Log P: -1.1823828
• 摩尔折射率: 89.24 cm^3
• 极化性: 33.734074 Å^3
• 极化表面积: 81.9 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: 5
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.05
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 5