2-{[(3-hydroxypropyl)(pyridin-4-ylmethyl)amino]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase编号: 834709
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12c(nc(cc1O)CN(Cc1ccncc1)CCCO)c(cc(c2)C)C
• Canonical SMILES: OCCCN(Cc1cc(O)c2c(n1)c(C)cc(c2)C)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O2/c1-15-10-16(2)21-19(11-15)20(26)12-18(23-21)14-24(8-3-9-25)13-17-4-6-22-7-5-17/h4-7,10-12,25H,3,8-9,13-14H2,1-2H3,(H,23,26)
• InChIKey: VRSKLYBKLNICQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-hydroxypropyl)(pyridin-4-ylmethyl)amino]methyl}-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-{[(3-hydroxypropyl)(pyridin-4-ylmethyl)amino]methyl}-6,8-dimethylquinolin-4-ol
• 别名: 2-{[(3-hydroxypropyl)(pyridin-4-ylmethyl)amino]methyl}-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.538007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4702733
• LogD (pH = 7.4): 2.662191
• Log P: 2.753705
• 摩尔折射率: 103.6765 cm^3
• 极化性: 41.14606 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.95
• LOG S: -1.97
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7