2-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 435760
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c12c(nc(cc1O)CN1CC(CC1)N(C)C)ccc(c2)C
• Canonical SMILES: CN(C1CCN(C1)Cc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C17H23N3O/c1-12-4-5-16-15(8-12)17(21)9-13(18-16)10-20-7-6-14(11-20)19(2)3/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,18,21)
• InChIKey: KYCBGTXRPFDFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[3-(dimethylamino)pyrrolidin-1-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.331285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0529318
• LogD (pH = 7.4): 0.2848258
• Log P: 2.0239377
• 摩尔折射率: 85.6076 cm^3
• 极化性: 34.574684 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.1
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3