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

• ChemBase编号: 587129
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(nc(c2c3c(nccc3)c(cc2)C)cnc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C20H21N5O/c1-14-5-6-15(16-4-3-7-22-19(14)16)17-12-21-13-18(23-17)20(26)25-10-8-24(2)9-11-25/h3-7,12-13H,8-11H2,1-2H3
• InChIKey: SOKXDDZJOAUXCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.61941856
• LogD (pH = 7.4): 1.70915
• Log P: 1.773015
• 摩尔折射率: 100.0208 cm^3
• 极化性: 40.76019 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.77
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 2