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

• ChemBase编号: 677909
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)N[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1)CC(C)C
• InChI: InChI=1S/C20H23N3O2/c1-14(2)10-17(13-24)21-20(25)16-8-9-19-22-18(12-23(19)11-16)15-6-4-3-5-7-15/h3-9,11-12,14,17,24H,10,13H2,1-2H3,(H,21,25)/t17-/m0/s1
• InChIKey: RJJLLEVVZREXMM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 极化性: 38.75088 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.24649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6570497
• LogD (pH = 7.4): 2.844476
• Log P: 2.8475246
• 摩尔折射率: 99.0604 cm^3

Provided by Chembridge

• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.33