2-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-methyl-4-(thiomorpholin-4-yl)quinazoline

• ChemBase编号: 582619
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: c1(c2c(nc(n1)CN1CCN(Cc3cc4c(OCO4)cc3)CC1)ccc(c2)C)N1CCSCC1
• Canonical SMILES: Cc1ccc2c(c1)c(nc(n2)CN1CCN(CC1)Cc1ccc2c(c1)OCO2)N1CCSCC1
• InChI: InChI=1S/C26H31N5O2S/c1-19-2-4-22-21(14-19)26(31-10-12-34-13-11-31)28-25(27-22)17-30-8-6-29(7-9-30)16-20-3-5-23-24(15-20)33-18-32-23/h2-5,14-15H,6-13,16-18H2,1H3
• InChIKey: CVJBJMKEIBYCSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-methyl-4-(thiomorpholin-4-yl)quinazoline
• IUPAC传统名: 2-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-methyl-4-(thiomorpholin-4-yl)quinazoline
• 别名: 2-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-6-methyl-4-(4-thiomorpholinyl)quinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1499982
• LogD (pH = 7.4): 4.5540156
• Log P: 4.7134905
• 摩尔折射率: 138.4269 cm^3
• 极化性: 54.084087 Å^3
• 极化表面积: 53.96 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: 0
• Log P: 4.72
• LOG S: -3.33
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 5