6,8-dimethyl-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 692023
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1cc2cc(C)cc(c2[nH]c1=O)C)Cc1nccnc1
• InChI: InChI=1S/C18H20N4O/c1-12-6-13(2)17-14(7-12)8-15(18(23)21-17)10-22(3)11-16-9-19-4-5-20-16/h4-9H,10-11H2,1-3H3,(H,21,23)
• InChIKey: JZVVOXGVEJRYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85254586
• LogD (pH = 7.4): 1.7751523
• Log P: 1.8181112
• 摩尔折射率: 92.9968 cm^3
• 极化性: 34.530937 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.9
• LOG S: -3.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4