6-ethyl-4-(4-ethylpiperazine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline

• ChemBase编号: 661721
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(C(=O)N2CCN(CC2)CC)c2c(nc(c1)c1cncnc1)ccc(c2)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cc(nc2c1cc(CC)cc2)c1cncnc1
• InChI: InChI=1S/C22H25N5O/c1-3-16-5-6-20-18(11-16)19(12-21(25-20)17-13-23-15-24-14-17)22(28)27-9-7-26(4-2)8-10-27/h5-6,11-15H,3-4,7-10H2,1-2H3
• InChIKey: LZAZLJPDLZBUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-(4-ethylpiperazine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline
• IUPAC传统名: 6-ethyl-4-(4-ethylpiperazine-1-carbonyl)-2-(pyrimidin-5-yl)quinoline
• 别名: 6-ethyl-4-[(4-ethyl-1-piperazinyl)carbonyl]-2-(5-pyrimidinyl)quinoline

理论计算性质

Provided by Chembridge

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.42

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9939111
• LogD (pH = 7.4): 2.486148
• Log P: 2.7003758
• 摩尔折射率: 110.7205 cm^3
• 极化性: 44.452435 Å^3
• 极化表面积: 62.22 Å^2