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

• ChemBase编号: 826874
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c12n3c(nc1CNC(=O)CC2c1nc2c(c(c1)O)cccc2)cc(cc3)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(O)c3c(n1)cccc3)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C21H18N4O2/c1-12-6-7-25-19(8-12)24-17-11-22-20(27)9-14(21(17)25)16-10-18(26)13-4-2-3-5-15(13)23-16/h2-8,10,14H,9,11H2,1H3,(H,22,27)(H,23,26)
• InChIKey: CPRUZRVAKGUBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(4-hydroxyquinolin-2-yl)-5-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-(4-hydroxyquinolin-2-yl)-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(4-hydroxyquinolin-2-yl)-9-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: 10.041602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5657463
• LogD (pH = 7.4): 1.920746
• Log P: 1.929517
• 摩尔折射率: 101.6629 cm^3
• 极化性: 39.701202 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: 1.87
• LOG S: -4.52
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 1