8-fluoro-2-[({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 744419
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: c12c(c(cc(n1)CNCC1(CC1)Cn1cncc1)O)cccc2F
• Canonical SMILES: Fc1cccc2c1nc(CNCC1(CC1)Cn1cncc1)cc2O
• InChI: InChI=1S/C18H19FN4O/c19-15-3-1-2-14-16(24)8-13(22-17(14)15)9-21-10-18(4-5-18)11-23-7-6-20-12-23/h1-3,6-8,12,21H,4-5,9-11H2,(H,22,24)
• InChIKey: VXIAUPSHEBNQEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.986788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0683246
• LogD (pH = 7.4): 1.0711025
• Log P: 1.9542764
• 摩尔折射率: 88.6654 cm^3
• 极化性: 35.37095 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: 2.1
• LOG S: -2.37
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6