3-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 672961
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(=O)[nH]c2c(c1)ccc(c2)SC)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H24N4OS/c1-12-17(13(2)23(4)21-12)11-22(3)10-15-8-14-6-7-16(25-5)9-18(14)20-19(15)24/h6-9H,10-11H2,1-5H3,(H,20,24)
• InChIKey: NROWBSVWBGOELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({methyl[(trimethylpyrazol-4-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 7-(methylthio)-3-({methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.361259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3306627
• LogD (pH = 7.4): 2.0420494
• Log P: 2.53215
• 摩尔折射率: 119.1539 cm^3
• 极化性: 39.769936 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: 2.86
• LOG S: -4.24
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5