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

• ChemBase编号: 756752
• 分子式: C24H22F2N4OS
• 平均质量: 452.5194864
• 单一同位素质量: 452.14823878
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NCc1c(c(ccc1F)C)F
• Canonical SMILES: Fc1ccc(c(c1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccn1)F)C
• InChI: InChI=1S/C24H22F2N4OS/c1-14-5-8-19(25)18(22(14)26)11-28-15-6-7-17-20(10-15)32-23-21(17)24(31)30(13-29-23)12-16-4-2-3-9-27-16/h2-5,8-9,13,15,28H,6-7,10-12H2,1H3
• InChIKey: XITBATFBSAWSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-4-(pyridin-2-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-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-4-(pyridin-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2,6-difluoro-3-methylbenzyl)amino]-3-(2-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): 1.7439647
• LogD (pH = 7.4): 3.4296415
• Log P: 4.5301003
• 摩尔折射率: 121.5602 cm^3
• 极化性: 44.773354 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: 3.07
• LOG S: -6.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5