5,8-dimethyl-2-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 506855
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12c(c(cc(n1)CN(CCn1c(ncc1)C)C)O)c(ccc2C)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)c(C)ccc2C)CCn1ccnc1C
• InChI: InChI=1S/C19H24N4O/c1-13-5-6-14(2)19-18(13)17(24)11-16(21-19)12-22(4)9-10-23-8-7-20-15(23)3/h5-8,11H,9-10,12H2,1-4H3,(H,21,24)
• InChIKey: PIKANRDZUDXPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 5,8-dimethyl-2-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.371695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63765854
• LogD (pH = 7.4): 2.5119867
• Log P: 2.9070382
• 摩尔折射率: 96.4443 cm^3
• 极化性: 38.08277 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.28
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5