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

• ChemBase编号: 494228
• 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)cccc2C)CN(CCCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cc2cccc(c2[nH]c1=O)C)CCCc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O/c1-14-6-4-8-16-10-17(19(24)21-18(14)16)13-22(2)9-5-7-15-11-20-23(3)12-15/h4,6,8,10-12H,5,7,9,13H2,1-3H3,(H,21,24)
• InChIKey: DCYXHZOPLZREIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.699231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3837301
• LogD (pH = 7.4): 1.2075574
• Log P: 2.8196526
• 摩尔折射率: 111.051 cm^3
• 极化性: 36.738403 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: 2.55
• LOG S: -3.74
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6