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

• ChemBase编号: 607166
• 分子式: C26H24FN3OS
• 平均质量: 445.5516632
• 单一同位素质量: 445.16241162
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)NCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H24FN3OS/c27-22-8-4-3-7-18(22)14-28-19-9-10-21-23(13-19)32-25-24(21)26(31)30(15-29-25)20-11-16-5-1-2-6-17(16)12-20/h1-8,15,19-20,28H,9-14H2
• InChIKey: FNRDGAPYDUXYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-11-{[(2-fluorophenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(2,3-dihydro-1H-inden-2-yl)-11-{[(2-fluorophenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-7-[(2-fluorobenzyl)amino]-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): 2.3434455
• LogD (pH = 7.4): 3.7878525
• Log P: 5.3984942
• 摩尔折射率: 126.7165 cm^3
• 极化性: 47.13359 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: 4.33
• LOG S: -6.64
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4