6-(1H-imidazol-2-ylmethyl)-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 580174
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(c(=O)n(c2c(c1)CN(Cc1ncc[nH]1)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)Cc1ncc[nH]1
• InChI: InChI=1S/C24H25N5O2/c1-15-4-5-18-17(6-7-21(31-3)23(18)27-15)19-12-16-13-29(14-22-25-9-10-26-22)11-8-20(16)28(2)24(19)30/h4-7,9-10,12H,8,11,13-14H2,1-3H3,(H,25,26)
• InChIKey: MCCXCCKXINIFHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1H-imidazol-2-ylmethyl)-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-(1H-imidazol-2-ylmethyl)-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-(1H-imidazol-2-ylmethyl)-3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.6181965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31206807
• LogD (pH = 7.4): 1.0836738
• Log P: 1.1241851
• 摩尔折射率: 121.0149 cm^3
• 极化性: 46.922173 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.05
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3