2-[({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol

• ChemBase编号: 657839
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(c(cc(n1)CNCC1(CC1)Cn1cncc1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCC1(CC1)Cn1cncc1)cc2O)C
• InChI: InChI=1S/C20H24N4O/c1-14-3-4-15(2)19-18(14)17(25)9-16(23-19)10-22-11-20(5-6-20)12-24-8-7-21-13-24/h3-4,7-9,13,22H,5-6,10-12H2,1-2H3,(H,23,25)
• InChIKey: AWUXPBKAYJIVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-[({[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol
• 别名: 2-[({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)methyl]-5,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.453877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25197697
• LogD (pH = 7.4): 1.9157757
• Log P: 2.9688346
• 摩尔折射率: 98.5314 cm^3
• 极化性: 39.27108 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -3.13
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6