6-methyl-2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 363480
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12c(nc(cc1O)CN(CCCc1n(ccn1)C)C)ccc(c2)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)ccc(c2)C)CCCc1nccn1C
• InChI: InChI=1S/C19H24N4O/c1-14-6-7-17-16(11-14)18(24)12-15(21-17)13-22(2)9-4-5-19-20-8-10-23(19)3/h6-8,10-12H,4-5,9,13H2,1-3H3,(H,21,24)
• InChIKey: PYWDAAHMPZTBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({methyl[3-(1-methylimidazol-2-yl)propyl]amino}methyl)quinolin-4-ol
• 别名: 6-methyl-2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.29531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24523643
• LogD (pH = 7.4): 2.0641015
• Log P: 2.7921448
• 摩尔折射率: 96.2674 cm^3
• 极化性: 38.161602 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.99
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6