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

• ChemBase编号: 419694
• 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(CCCn1nccc1)C
• Canonical SMILES: CN(Cc1cc2cc(C)cc(c2[nH]c1=O)C)CCCn1cccn1
• InChI: InChI=1S/C19H24N4O/c1-14-10-15(2)18-16(11-14)12-17(19(24)21-18)13-22(3)7-5-9-23-8-4-6-20-23/h4,6,8,10-12H,5,7,9,13H2,1-3H3,(H,21,24)
• InChIKey: UJAGOXAFKUHRDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4057479
• LogD (pH = 7.4): 1.235071
• Log P: 2.7370517
• 摩尔折射率: 111.078 cm^3
• 极化性: 36.739086 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.02
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6