2-(4-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 358796
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(c2c(nc(n1)CN1CCN(CC1)CCO)ccc(c2)C)N1CCSCC1
• Canonical SMILES: OCCN1CCN(CC1)Cc1nc2ccc(cc2c(n1)N1CCSCC1)C
• InChI: InChI=1S/C20H29N5OS/c1-16-2-3-18-17(14-16)20(25-9-12-27-13-10-25)22-19(21-18)15-24-6-4-23(5-7-24)8-11-26/h2-3,14,26H,4-13,15H2,1H3
• InChIKey: CRRFOCSLQJEOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperazin-1-yl)ethanol
• 别名: 2-(4-{[6-methyl-4-(4-thiomorpholinyl)-2-quinazolinyl]methyl}-1-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5126211
• LogD (pH = 7.4): 2.1979766
• Log P: 2.6086056
• 摩尔折射率: 114.3397 cm^3
• 极化性: 44.491306 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 2.77
• LOG S: -2.57
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5