6-methyl-2-({[1-(5-methylpyridin-2-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 777127
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c12c(nc(cc1O)CNC(c1ncc(cc1)C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc(nc1)C(NCc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C19H21N3O/c1-12-4-7-18-16(8-12)19(23)9-15(22-18)11-20-14(3)17-6-5-13(2)10-21-17/h4-10,14,20H,11H2,1-3H3,(H,22,23)
• InChIKey: LOFQPLUVPVFGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[1-(5-methylpyridin-2-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({[1-(5-methylpyridin-2-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 6-methyl-2-({[1-(5-methylpyridin-2-yl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• 极化性: 36.873966 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
• Acid pKa: 10.245313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.487591
• LogD (pH = 7.4): 3.579525
• Log P: 3.6510355
• 摩尔折射率: 91.1958 cm^3

Provided by Chembridge

• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -2.06