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

• ChemBase编号: 768901
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCc1c(n(nc1)C)C)CC(C)C
• Canonical SMILES: CSc1ccc2c(c1)n(CC(C)C)c(=O)c(c2)CNCc1cnn(c1C)C
• InChI: InChI=1S/C21H28N4OS/c1-14(2)13-25-20-9-19(27-5)7-6-16(20)8-17(21(25)26)10-22-11-18-12-23-24(4)15(18)3/h6-9,12,14,22H,10-11,13H2,1-5H3
• InChIKey: HGYNFVDNAPLVTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77484566
• LogD (pH = 7.4): 2.500694
• Log P: 3.1261013
• 摩尔折射率: 126.1278 cm^3
• 极化性: 43.53656 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -4.75
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5