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

• ChemBase编号: 619728
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2ccc3n(c2)cc(n3)c2ccccc2)nc(c1)O
• InChI: InChI=1S/C20H18N6O2/c21-16-10-19(27)25-17(24-16)8-9-22-20(28)14-6-7-18-23-15(12-26(18)11-14)13-4-2-1-3-5-13/h1-7,10-12H,8-9H2,(H,22,28)(H3,21,24,25,27)
• InChIKey: QOJUIBWYVCSQPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.069194
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.454295
• LogD (pH = 7.4): 2.6448245
• Log P: 2.6479294
• 摩尔折射率: 107.471 cm^3
• 极化性: 40.29662 Å^3
• 极化表面积: 118.43 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: 1.23
• LOG S: -2.98
• 极化表面积: 118.43 Å^2
• 可自由旋转的化学键: 5