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

• ChemBase编号: 492856
• 分子式: C23H20F2N4OS
• 平均质量: 438.4929064
• 单一同位素质量: 438.13258872
• SMILES: c12c(ncn(c1=O)Cc1ccncc1)sc1c2CCC(C1)NCc1c(c(F)ccc1)F
• Canonical SMILES: Fc1c(cccc1F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccncc1
• InChI: InChI=1S/C23H20F2N4OS/c24-18-3-1-2-15(21(18)25)11-27-16-4-5-17-19(10-16)31-22-20(17)23(30)29(13-28-22)12-14-6-8-26-9-7-14/h1-3,6-9,13,16,27H,4-5,10-12H2
• InChIKey: OYCONBBVDUWTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,3-difluorophenyl)methyl]amino}-4-(pyridin-4-ylmethyl)-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-{[(2,3-difluorophenyl)methyl]amino}-4-(pyridin-4-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2,3-difluorobenzyl)amino]-3-(4-pyridinylmethyl)-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): 0.85514003
• LogD (pH = 7.4): 2.5202708
• Log P: 3.9352071
• 摩尔折射率: 117.0412 cm^3
• 极化性: 43.012302 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: 2.5
• LOG S: -6.01
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5