11-{[3-(methylsulfanyl)propyl]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: 839791
• 分子式: C22H24F3N3OS2
• 平均质量: 467.5706696
• 单一同位素质量: 467.13128906
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NCCCSC
• Canonical SMILES: CSCCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3OS2/c1-30-9-3-8-26-16-6-7-17-18(11-16)31-20-19(17)21(29)28(13-27-20)12-14-4-2-5-15(10-14)22(23,24)25/h2,4-5,10,13,16,26H,3,6-9,11-12H2,1H3
• InChIKey: CCBHGJIFOLWXLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[3-(methylsulfanyl)propyl]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-{[3-(methylsulfanyl)propyl]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-{[3-(methylthio)propyl]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): 1.812753
• LogD (pH = 7.4): 2.5538254
• Log P: 5.0290875
• 摩尔折射率: 121.9637 cm^3
• 极化性: 44.577797 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.73
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6