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

• ChemBase编号: 766788
• 分子式: C26H22F3N3OS
• 平均质量: 481.5325896
• 单一同位素质量: 481.143568
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)NCc1cc(c(c(c1)F)F)F
• Canonical SMILES: Fc1c(F)cc(cc1F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H22F3N3OS/c27-20-7-14(8-21(28)24(20)29)12-30-17-5-6-19-22(11-17)34-25-23(19)26(33)32(13-31-25)18-9-15-3-1-2-4-16(15)10-18/h1-4,7-8,13,17-18,30H,5-6,9-12H2
• InChIKey: LNIYAEZHYJSAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-11-{[(3,4,5-trifluorophenyl)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-{[(3,4,5-trifluorophenyl)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-[(3,4,5-trifluorobenzyl)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): 2.6133094
• LogD (pH = 7.4): 4.029446
• Log P: 5.6838984
• 摩尔折射率: 127.1493 cm^3
• 极化性: 46.551815 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: -7.45
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4