6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5,6-dihydro-1,6-naphthyridin-5-one

• ChemBase编号: 655073
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: c12nc(cn1ccc(c2)C)Cn1c(=O)c2c(cc1)nccc2
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)Cn1ccc2c(c1=O)cccn2
• InChI: InChI=1S/C17H14N4O/c1-12-4-7-20-10-13(19-16(20)9-12)11-21-8-5-15-14(17(21)22)3-2-6-18-15/h2-10H,11H2,1H3
• InChIKey: KIJJRCQZWXVHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-5,6-dihydro-1,6-naphthyridin-5-one
• IUPAC传统名: 6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,6-naphthyridin-5-one
• 别名: 6-[(7-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): 0.46107313
• LogD (pH = 7.4): 1.5426868
• Log P: 1.6695645
• 摩尔折射率: 84.7385 cm^3
• 极化性: 31.204428 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