6-methyl-2-({[2-(pyridin-3-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 569203
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c12c(nc(cc1O)CNCCc1cnccc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCc1cccnc1
• InChI: InChI=1S/C18H19N3O/c1-13-4-5-17-16(9-13)18(22)10-15(21-17)12-20-8-6-14-3-2-7-19-11-14/h2-5,7,9-11,20H,6,8,12H2,1H3,(H,21,22)
• InChIKey: YFRQOWRAVVXWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[2-(pyridin-3-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({[2-(pyridin-3-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 6-methyl-2-{[(2-pyridin-3-ylethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.350279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12725697
• LogD (pH = 7.4): 1.8428786
• Log P: 2.7760391
• 摩尔折射率: 86.9379 cm^3
• 极化性: 35.029705 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: 2.77
• LOG S: -1.4
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5