6,8-dimethyl-3-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 338381
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cc2cc(C)cc(c2[nH]c1=O)C)CCc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O/c1-13-7-14(2)18-16(8-13)9-17(19(24)21-18)12-22(3)6-5-15-10-20-23(4)11-15/h7-11H,5-6,12H2,1-4H3,(H,21,24)
• InChIKey: JNRUWVNAEWDLMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21784812
• LogD (pH = 7.4): 1.4465702
• Log P: 2.8885055
• 摩尔折射率: 111.4912 cm^3
• 极化性: 36.659435 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.64
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5