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

• ChemBase编号: 852974
• 分子式: C26H23F2N3OS
• 平均质量: 463.5421264
• 单一同位素质量: 463.15298981
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)NCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H23F2N3OS/c27-18-6-5-17(22(28)11-18)13-29-19-7-8-21-23(12-19)33-25-24(21)26(32)31(14-30-25)20-9-15-3-1-2-4-16(15)10-20/h1-6,11,14,19-20,29H,7-10,12-13H2
• InChIKey: DQELRHQMJRWDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,4-difluorophenyl)methyl]amino}-4-(2,3-dihydro-1H-inden-2-yl)-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-(2,3-dihydro-1H-inden-2-yl)-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-(2,3-dihydro-1H-inden-2-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5484724
• LogD (pH = 7.4): 4.0815773
• Log P: 5.5411963
• 摩尔折射率: 126.9329 cm^3
• 极化性: 46.826855 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -7.0
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4