7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(4-methylpiperazine-1-carbonyl)quinoline

• ChemBase编号: 432127
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2CCN(CC2)C)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C
• InChI: InChI=1S/C21H25N5O/c1-14-5-6-17-18(21(27)26-9-7-24(3)8-10-26)11-19(23-20(17)15(14)2)16-12-22-25(4)13-16/h5-6,11-13H,7-10H2,1-4H3
• InChIKey: FYBXNPWDJOMCFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(4-methylpiperazine-1-carbonyl)quinoline
• IUPAC传统名: 7,8-dimethyl-4-(4-methylpiperazine-1-carbonyl)-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 7,8-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3024638
• LogD (pH = 7.4): 2.6319792
• Log P: 2.763791
• 摩尔折射率: 118.6512 cm^3
• 极化性: 42.880184 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.38
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2