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

• ChemBase编号: 475312
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c26-19-10-16(22-13-23-19)8-9-21-20(27)15-6-7-18-24-17(12-25(18)11-15)14-4-2-1-3-5-14/h1-7,10-13H,8-9H2,(H,21,27)(H,22,23,26)
• InChIKey: ZXHACVLOZSTDNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.731785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0860689
• LogD (pH = 7.4): 2.2741942
• Log P: 2.277281
• 摩尔折射率: 102.4242 cm^3
• 极化性: 39.16027 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: 0.53
• LOG S: -2.27
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 5