8-methoxy-2-methyl-5-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]quinoline

• ChemBase编号: 466415
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(c2c3c(nc(cc3)C)c(cc2)OC)cnc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cncc(n1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H23N5O2/c1-14-4-5-16-15(6-7-19(28-3)20(16)23-14)17-12-22-13-18(24-17)21(27)26-10-8-25(2)9-11-26/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: BJUNNXLKBVKXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-5-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]quinoline
• IUPAC传统名: 8-methoxy-2-methyl-5-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]quinoline
• 别名: 8-methoxy-2-methyl-5-{6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.10168434
• LogD (pH = 7.4): 1.1696901
• Log P: 1.2332926
• 摩尔折射率: 106.0343 cm^3
• 极化性: 43.255802 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.69
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 3