14-(2-hydroxy-8-methylquinolin-3-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 541301
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1c(nc2c(c1)cccc2C)O
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3cccc(c3nc1O)C)n1c(n2)ccc(c1)C
• InChI: InChI=1S/C22H20N4O2/c1-12-6-7-18-24-17-10-23-19(27)9-15(21(17)26(18)11-12)16-8-14-5-3-4-13(2)20(14)25-22(16)28/h3-8,11,15H,9-10H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: HPUAYIMDLRUUAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-hydroxy-8-methylquinolin-3-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(2-hydroxy-8-methylquinolin-3-yl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-hydroxy-8-methylquinolin-3-yl)-8-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 11.503284
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.298199
• LogD (pH = 7.4): 2.8156407
• Log P: 2.829559
• 摩尔折射率: 107.4925 cm^3
• 极化性: 41.46668 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -5.07
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 1