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

• ChemBase编号: 529818
• 分子式: C24H25FN4OS2
• 平均质量: 468.6099032
• 单一同位素质量: 468.14538166
• SMILES: c12c(ncn(c2=O)CCc2cc(F)ccc2)sc2c1CCC(C2)N(Cc1nc(cs1)C)C
• Canonical SMILES: CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1cccc(c1)F)Cc1scc(n1)C
• InChI: InChI=1S/C24H25FN4OS2/c1-15-13-31-21(27-15)12-28(2)18-6-7-19-20(11-18)32-23-22(19)24(30)29(14-26-23)9-8-16-4-3-5-17(25)10-16/h3-5,10,13-14,18H,6-9,11-12H2,1-2H3
• InChIKey: UYJPPGSIPUQJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenyl)ethyl]-11-{methyl[(4-methyl-1,3-thiazol-2-yl)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-(3-fluorophenyl)ethyl]-11-{methyl[(4-methyl-1,3-thiazol-2-yl)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-(3-fluorophenyl)ethyl]-7-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]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: 0
• LogD (pH = 5.5): 2.1351073
• LogD (pH = 7.4): 3.8917534
• Log P: 4.545216
• 摩尔折射率: 128.1583 cm^3
• 极化性: 47.449303 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6