11-{[(2,4-difluorophenyl)methyl]amino}-4-[2-(morpholin-4-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 560259
• 分子式: C23H26F2N4O2S
• 平均质量: 460.5399464
• 单一同位素质量: 460.17445353
• SMILES: c12c(ncn(c1=O)CCN1CCOCC1)sc1c2CCC(C1)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCN1CCOCC1
• InChI: InChI=1S/C23H26F2N4O2S/c24-16-2-1-15(19(25)11-16)13-26-17-3-4-18-20(12-17)32-22-21(18)23(30)29(14-27-22)6-5-28-7-9-31-10-8-28/h1-2,11,14,17,26H,3-10,12-13H2
• InChIKey: COIZYSIZNHSIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,4-difluorophenyl)methyl]amino}-4-[2-(morpholin-4-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-{[(2,4-difluorophenyl)methyl]amino}-4-[2-(morpholin-4-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2,4-difluorobenzyl)amino]-3-[2-(4-morpholinyl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17561468
• LogD (pH = 7.4): 1.7599874
• Log P: 3.2285504
• 摩尔折射率: 121.6791 cm^3
• 极化性: 45.056686 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6