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

• ChemBase编号: 404092
• 分子式: C25H28FN5OS
• 平均质量: 465.5861232
• 单一同位素质量: 465.19985976
• SMILES: c1(c2c(nc(n1)CN1CC(=O)N(Cc3ccc(F)cc3)CC1)ccc(c2)C)N1CCSCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)Cc1nc2ccc(cc2c(n1)N1CCSCC1)C
• InChI: InChI=1S/C25H28FN5OS/c1-18-2-7-22-21(14-18)25(30-10-12-33-13-11-30)28-23(27-22)16-29-8-9-31(24(32)17-29)15-19-3-5-20(26)6-4-19/h2-7,14H,8-13,15-17H2,1H3
• InChIKey: MQGAJIUZRXINGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-{[6-methyl-4-(thiomorpholin-4-yl)quinazolin-2-yl]methyl}piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-{[6-methyl-4-(4-thiomorpholinyl)-2-quinazolinyl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.349597
• LogD (pH = 7.4): 4.3755937
• Log P: 4.375935
• 摩尔折射率: 132.5575 cm^3
• 极化性: 50.94051 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -4.0
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5