6-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 684155
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: c12n(cc(n1)Cn1c(=O)c3c(cc1)nccc3)cccc2C
• Canonical SMILES: Cc1cccn2c1nc(c2)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C17H14N4O/c1-12-4-3-8-20-10-13(19-16(12)20)11-21-9-6-15-14(17(21)22)5-2-7-18-15/h2-10H,11H2,1H3
• InChIKey: YONMOXQRMOEIJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,6-naphthyridin-5-one
• 别名: 6-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,6-naphthyridin-5(6H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36007953
• LogD (pH = 7.4): 1.4773308
• Log P: 1.6695645
• 摩尔折射率: 84.7385 cm^3
• 极化性: 31.204058 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.91
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 2