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

• ChemBase编号: 571752
• 分子式: C21H22F3N3OS2
• 平均质量: 453.5440896
• 单一同位素质量: 453.115639
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NCCSC
• Canonical SMILES: CSCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N3OS2/c1-29-8-7-25-15-5-6-16-17(10-15)30-19-18(16)20(28)27(12-26-19)11-13-3-2-4-14(9-13)21(22,23)24/h2-4,9,12,15,25H,5-8,10-11H2,1H3
• InChIKey: MIHJRXJPYHIGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[2-(methylsulfanyl)ethyl]amino}-4-{[3-(trifluoromethyl)phenyl]methyl}-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-(methylsulfanyl)ethyl]amino}-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-{[2-(methylthio)ethyl]amino}-3-[3-(trifluoromethyl)benzyl]-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): 1.6267993
• LogD (pH = 7.4): 2.6430519
• Log P: 4.81322
• 摩尔折射率: 117.2523 cm^3
• 极化性: 42.75443 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.31
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5