4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-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: 736558
• 分子式: C23H21F3N4OS2
• 平均质量: 490.5642496
• 单一同位素质量: 490.11088797
• SMILES: c12c(ncn(c1=O)C(c1nc(sc1)C)C)sc1c2CCC(C1)NCc1cc(c(c(c1)F)F)F
• Canonical SMILES: Cc1scc(n1)C(n1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cc(F)c(c(c1)F)F)C
• InChI: InChI=1S/C23H21F3N4OS2/c1-11(18-9-32-12(2)29-18)30-10-28-22-20(23(30)31)15-4-3-14(7-19(15)33-22)27-8-13-5-16(24)21(26)17(25)6-13/h5-6,9-11,14,27H,3-4,7-8H2,1-2H3
• InChIKey: MYHCZWQXEFZLIJ-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-{[(3,4,5-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-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-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-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6493171
• LogD (pH = 7.4): 3.0738714
• Log P: 4.727675
• 摩尔折射率: 123.0353 cm^3
• 极化性: 45.11838 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.78
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5