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

• ChemBase编号: 546519
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: c12c(nc(cc1O)CNCc1c(cc(nc1)C)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCc1cnc(cc1C)C
• InChI: InChI=1S/C18H18FN3O/c1-11-5-12(2)21-9-13(11)8-20-10-15-7-18(23)16-6-14(19)3-4-17(16)22-15/h3-7,9,20H,8,10H2,1-2H3,(H,22,23)
• InChIKey: INLRMACXHAUNCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.969629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.84782904
• LogD (pH = 7.4): 2.4632678
• Log P: 2.76145
• 摩尔折射率: 86.9908 cm^3
• 极化性: 34.622997 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -1.86
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4