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

• ChemBase编号: 614981
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c12c(nc(cc1O)CN(Cc1ncccc1C)C)ccc(c2)C
• Canonical SMILES: CN(Cc1ncccc1C)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H21N3O/c1-13-6-7-17-16(9-13)19(23)10-15(21-17)11-22(3)12-18-14(2)5-4-8-20-18/h4-10H,11-12H2,1-3H3,(H,21,23)
• InChIKey: FGOZBTYDMFCYAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2423315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9744134
• LogD (pH = 7.4): 3.4529884
• Log P: 3.4653192
• 摩尔折射率: 91.9966 cm^3
• 极化性: 36.874535 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 3.5
• LOG S: -2.12
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4