3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 590659
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C21H25N5O/c1-15-13-22-16(2)20(23-15)26-10-8-25(9-11-26)14-18-12-17-6-4-5-7-19(17)24(3)21(18)27/h4-7,12-13H,8-11,14H2,1-3H3
• InChIKey: QHJJPCTUWJDFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1-methylquinolin-2-one
• 别名: 3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.340145
• LogD (pH = 7.4): 1.1971146
• Log P: 1.4448271
• 摩尔折射率: 107.985 cm^3
• 极化性: 40.46895 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.39
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3