methyl 4-{[4-(quinazolin-4-yl)piperazin-1-yl]methyl}thiophene-2-carboxylate

• ChemBase编号: 573474
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(Cc2cc(sc2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1scc(c1)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C19H20N4O2S/c1-25-19(24)17-10-14(12-26-17)11-22-6-8-23(9-7-22)18-15-4-2-3-5-16(15)20-13-21-18/h2-5,10,12-13H,6-9,11H2,1H3
• InChIKey: MYSOUNVJMZRUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(quinazolin-4-yl)piperazin-1-yl]methyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 4-{[4-(quinazolin-4-yl)piperazin-1-yl]methyl}thiophene-2-carboxylate
• 别名: methyl 4-{[4-(4-quinazolinyl)-1-piperazinyl]methyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.32239
• LogD (pH = 7.4): 3.5311365
• Log P: 3.615515
• 摩尔折射率: 103.1205 cm^3
• 极化性: 39.872185 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.88
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5