3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 364676
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN(Cc1c(n(nc1)C)C)C
• Canonical SMILES: COc1cc2cc(CN(Cc3cnn(c3C)C)C)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C19H24N4O3/c1-12-15(9-20-23(12)3)11-22(2)10-14-6-13-7-17(25-4)18(26-5)8-16(13)21-19(14)24/h6-9H,10-11H2,1-5H3,(H,21,24)
• InChIKey: RXBBPJUHPJJETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-6,7-dimethoxy-1H-quinolin-2-one
• 别名: 3-{[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-6,7-dimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.651182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69013363
• LogD (pH = 7.4): 1.004764
• Log P: 1.4572202
• 摩尔折射率: 114.7299 cm^3
• 极化性: 38.16687 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 2.09
• LOG S: -3.58
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 6