N-[(5-methylpyrazin-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 531012
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C20H17N5O/c1-14-9-22-17(10-21-14)11-23-20(26)16-7-8-19-24-18(13-25(19)12-16)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,23,26)
• InChIKey: VDIKRHHSRIKVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.33
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.178506
• LogD (pH = 7.4): 1.3658646
• Log P: 1.3689117
• 摩尔折射率: 99.0438 cm^3
• 极化性: 38.482933 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.039261
• 质子受体: 4