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

• ChemBase编号: 666997
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C18H20N4O/c1-13(16-8-9-19-12-20-16)21(2)11-15-10-14-6-4-5-7-17(14)22(3)18(15)23/h4-10,12-13H,11H2,1-3H3
• InChIKey: ISKXLFYBMBQQIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41959321
• LogD (pH = 7.4): 1.6391054
• Log P: 1.7359332
• 摩尔折射率: 91.5023 cm^3
• 极化性: 34.689396 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4