N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 410416
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2ccc3n(c2)cc(n3)c2ccccc2)nc(n1)C
• InChI: InChI=1S/C21H19N5O2/c1-14-23-17(11-20(27)24-14)9-10-22-21(28)16-7-8-19-25-18(13-26(19)12-16)15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,22,28)(H,23,24,27)
• InChIKey: GAEYLYVCKNUEIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.006204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8096664
• LogD (pH = 7.4): 2.9998925
• Log P: 3.002995
• 摩尔折射率: 107.0486 cm^3
• 极化性: 40.925934 Å^3
• 极化表面积: 92.41 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: 2
• Log P: 0.81
• LOG S: -2.61
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 5