2-({[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol

• ChemBase编号: 845206
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: c12c(nc(cc1O)CNC(c1ncccc1C)C1CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C20H20FN3O/c1-12-3-2-8-22-19(12)20(13-4-5-13)23-11-15-10-18(25)16-9-14(21)6-7-17(16)24-15/h2-3,6-10,13,20,23H,4-5,11H2,1H3,(H,24,25)
• InChIKey: VAVAUBAAKOWQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-({[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol
• 别名: 2-({[cyclopropyl(3-methylpyridin-2-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.950267
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3186913
• LogD (pH = 7.4): 3.5842905
• Log P: 3.7040854
• 摩尔折射率: 93.5644 cm^3
• 极化性: 37.65757 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -2.26
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5