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

• ChemBase编号: 748359
• 分子式: C23H22F2N4OS2
• 平均质量: 472.5737864
• 单一同位素质量: 472.12030978
• SMILES: c12c(ncn(c1=O)C(c1nc(sc1)C)C)sc1c2CCC(C1)NCc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CNC2CCc3c(C2)sc2c3c(=O)n(cn2)C(c2csc(n2)C)C)cc(c1)F
• InChI: InChI=1S/C23H22F2N4OS2/c1-12(19-10-31-13(2)28-19)29-11-27-22-21(23(29)30)18-4-3-17(8-20(18)32-22)26-9-14-5-15(24)7-16(25)6-14/h5-7,10-12,17,26H,3-4,8-9H2,1-2H3
• InChIKey: XSOBRMXMUVHVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3,5-difluorophenyl)methyl]amino}-4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-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-{[(3,5-difluorophenyl)methyl]amino}-4-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(3,5-difluorobenzyl)amino]-3-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-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): 1.468558
• LogD (pH = 7.4): 2.8085196
• Log P: 4.5849733
• 摩尔折射率: 122.8189 cm^3
• 极化性: 45.352047 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: -6.5
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5