2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide

• ChemBase编号: 450255
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c12n(c(cn1)CC(=O)NCc1ncc(nc1)C)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)NCc1ncc(nc1)C
• InChI: InChI=1S/C16H17N5O/c1-11-4-3-5-21-14(10-20-16(11)21)6-15(22)19-9-13-8-17-12(2)7-18-13/h3-5,7-8,10H,6,9H2,1-2H3,(H,19,22)
• InChIKey: XCTHEOGJGHYOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(5-methylpyrazin-2-yl)methyl]acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[(5-methylpyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.625203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0448986
• LogD (pH = 7.4): -0.30188155
• Log P: -0.250576
• 摩尔折射率: 83.2497 cm^3
• 极化性: 31.348837 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.59
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4