11-{[(3,4-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: 682326
• 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)NCc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1
• InChI: InChI=1S/C26H25F2N3OS/c27-21-11-8-18(13-22(21)28)15-29-19-9-10-20-23(14-19)33-25-24(20)26(32)31(16-30-25)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8,11,13,16,19,29H,4,7,9-10,12,14-15H2
• InChIKey: RHIMSIGWMDPGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3,4-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-{[(3,4-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-[(3,4-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): 2.7569344
• LogD (pH = 7.4): 4.0299015
• Log P: 5.8861094
• 摩尔折射率: 128.5541 cm^3
• 极化性: 47.546516 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: 4.9
• LOG S: -7.09
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7