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

• ChemBase编号: 364312
• 分子式: C26H25F2N3OS
• 平均质量: 465.5580064
• 单一同位素质量: 465.16863988
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCc1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1)F
• InChI: InChI=1S/C26H25F2N3OS/c27-21-9-4-10-22(28)20(21)15-29-18-11-12-19-23(14-18)33-25-24(19)26(32)31(16-30-25)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,16,18,29H,5,8,11-15H2
• InChIKey: QEOVDUPULCTXBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,6-difluorophenyl)methyl]amino}-4-(3-phenylpropyl)-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-difluorophenyl)methyl]amino}-4-(3-phenylpropyl)-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-difluorobenzyl)amino]-3-(3-phenylpropyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1251113
• LogD (pH = 7.4): 4.8163347
• Log P: 5.8861094
• 摩尔折射率: 128.5541 cm^3
• 极化性: 47.54837 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.84
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7