11-{[(2,5-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: 761901
• 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(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccncc1)F
• InChI: InChI=1S/C23H20F2N4OS/c24-16-1-4-19(25)15(9-16)11-27-17-2-3-18-20(10-17)31-22-21(18)23(30)29(13-28-22)12-14-5-7-26-8-6-14/h1,4-9,13,17,27H,2-3,10-12H2
• InChIKey: LWSSVJDPPXXRRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,5-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-{[(2,5-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-[(2,5-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): 0.8629361
• LogD (pH = 7.4): 2.5360034
• Log P: 3.9352071
• 摩尔折射率: 117.0412 cm^3
• 极化性: 43.014797 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: 2.57
• LOG S: -5.27
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5