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

• ChemBase编号: 825420
• 分子式: C22H25F3N4O2S
• 平均质量: 466.5197096
• 单一同位素质量: 466.16503172
• SMILES: c12c(ncn(c1=O)CCN(C)C)sc1c2CCC(C1)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CN(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C22H25F3N4O2S/c1-28(2)9-10-29-13-27-20-19(21(29)30)17-8-5-15(11-18(17)32-20)26-12-14-3-6-16(7-4-14)31-22(23,24)25/h3-4,6-7,13,15,26H,5,8-12H2,1-2H3
• InChIKey: WQAJBLDZQOJSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)ethyl]-11-({[4-(trifluoromethoxy)phenyl]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-(dimethylamino)ethyl]-11-({[4-(trifluoromethoxy)phenyl]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-(dimethylamino)ethyl]-7-{[4-(trifluoromethoxy)benzyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3229547
• LogD (pH = 7.4): 1.5202026
• Log P: 4.5927587
• 摩尔折射率: 115.2421 cm^3
• 极化性: 43.79333 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6