3-(2-hydroxyethyl)-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-2-one

• ChemBase编号: 739209
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C15H18N4O3/c1-10-2-3-13-17-11(9-18(13)8-10)15(22)19-6-5-16-14(21)12(19)4-7-20/h2-3,8-9,12,20H,4-7H2,1H3,(H,16,21)
• InChIKey: UEEAQDAXWLSXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-2-one
• IUPAC传统名: 3-(2-hydroxyethyl)-4-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazin-2-one
• 别名: 3-(2-hydroxyethyl)-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.646114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74704736
• LogD (pH = 7.4): -0.73829365
• Log P: -0.7381806
• 摩尔折射率: 81.2149 cm^3
• 极化性: 30.106152 Å^3
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.07
• LOG S: -0.95
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 3