2-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase编号: 754554
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(n(ncc1)C)C(NCc1nc2c(c(c1)O)cc(cc2C)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C19H24N4O2/c1-12-7-13(2)19-15(8-12)18(24)9-14(22-19)10-20-16(11-25-4)17-5-6-21-23(17)3/h5-9,16,20H,10-11H2,1-4H3,(H,22,24)
• InChIKey: ZBTFORDRCZNMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC传统名: 2-({[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• 别名: 2-({[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.5374775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7591631
• LogD (pH = 7.4): 2.5487018
• Log P: 2.5791245
• 摩尔折射率: 108.8756 cm^3
• 极化性: 38.82199 Å^3
• 极化表面积: 72.2 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: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.01
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6