4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-11-({[3-(trifluoromethyl)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: 486115
• 分子式: C24H23F3N4OS2
• 平均质量: 504.5908296
• 单一同位素质量: 504.12653804
• SMILES: c12c(ncn(c1=O)C(c1nc(sc1)C)C)sc1c2CCC(C1)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1scc(n1)C(n1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H23F3N4OS2/c1-13(19-11-33-14(2)30-19)31-12-29-22-21(23(31)32)18-7-6-17(9-20(18)34-22)28-10-15-4-3-5-16(8-15)24(25,26)27/h3-5,8,11-13,17,28H,6-7,9-10H2,1-2H3
• InChIKey: FGXGPTSTGJRHHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-11-({[3-(trifluoromethyl)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-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-11-({[3-(trifluoromethyl)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-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-7-{[3-(trifluoromethyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9958414
• LogD (pH = 7.4): 3.09698
• Log P: 5.1774178
• 摩尔折射率: 128.3598 cm^3
• 极化性: 47.02988 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -7.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5