N-(2H-1,3-benzodioxol-5-yl)-8-methyl-2-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}quinazolin-4-amine

• ChemBase编号: 432711
• 分子式: C26H25N5O3S
• 平均质量: 487.5734
• 单一同位素质量: 487.16781069
• SMILES: c1(nc(nc2c1cccc2C)CN1CCN(C(=O)c2sccc2)CC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)Cc1nc(Nc2ccc3c(c2)OCO3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C26H25N5O3S/c1-17-4-2-5-19-24(17)28-23(29-25(19)27-18-7-8-20-21(14-18)34-16-33-20)15-30-9-11-31(12-10-30)26(32)22-6-3-13-35-22/h2-8,13-14H,9-12,15-16H2,1H3,(H,27,28,29)
• InChIKey: HQIUAWIJALOMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-8-methyl-2-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}quinazolin-4-amine
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-8-methyl-2-{[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl}quinazolin-4-amine
• 别名: N-1,3-benzodioxol-5-yl-8-methyl-2-{[4-(2-thienylcarbonyl)-1-piperazinyl]methyl}-4-quinazolinamine

理论计算性质

JChem

• Acid pKa: 16.21077
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.6978736
• LogD (pH = 7.4): 4.7265425
• Log P: 4.72692
• 摩尔折射率: 134.3434 cm^3
• 极化性: 52.10434 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 4.53
• LOG S: -4.63
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5