1-{5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 589653
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H18N4O2S/c1-13(24)16-6-7-17(26-16)19(25)23-10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-12-21-18/h2-7,12H,8-11H2,1H3
• InChIKey: QBZIAXSOAIYNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[4-(quinazolin-4-yl)piperazine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[4-(4-quinazolinyl)-1-piperazinyl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.686274
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5922449
• LogD (pH = 7.4): 2.657815
• Log P: 2.6587205
• 摩尔折射率: 101.6112 cm^3
• 极化性: 38.67255 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.77
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3