3-({methyl[1-(pyrimidin-4-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 590029
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN(C(c1ncncc1)C)C
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H20N4OS/c1-12(16-6-7-19-11-20-16)22(2)10-14-8-13-4-5-15(24-3)9-17(13)21-18(14)23/h4-9,11-12H,10H2,1-3H3,(H,21,23)
• InChIKey: FQJKOOHVKPEPQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.361179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1817046
• LogD (pH = 7.4): 2.4028242
• Log P: 2.5000842
• 摩尔折射率: 101.1453 cm^3
• 极化性: 37.729664 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5