4-[4-(5-ethylthiophene-3-carbonyl)piperazin-1-yl]quinazoline

• ChemBase编号: 501336
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(C(=O)N2CCN(c3c4c(ncn3)cccc4)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H20N4OS/c1-2-15-11-14(12-25-15)19(24)23-9-7-22(8-10-23)18-16-5-3-4-6-17(16)20-13-21-18/h3-6,11-13H,2,7-10H2,1H3
• InChIKey: CFBYKHLZQPEDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-ethylthiophene-3-carbonyl)piperazin-1-yl]quinazoline
• IUPAC传统名: 4-[4-(5-ethylthiophene-3-carbonyl)piperazin-1-yl]quinazoline
• 别名: 4-{4-[(5-ethyl-3-thienyl)carbonyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.860148
• LogD (pH = 7.4): 3.925718
• Log P: 3.9266238
• 摩尔折射率: 101.2205 cm^3
• 极化性: 38.51043 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.66
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3