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

• ChemBase编号: 440804
• 分子式: C25H23F3N4OS
• 平均质量: 484.5365296
• 单一同位素质量: 484.15446704
• SMILES: c12c(ncn(c2=O)CCCc2ccncc2)sc2c1CCC(C2)NCc1cc(c(c(c1)F)F)F
• Canonical SMILES: Fc1c(F)cc(cc1F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccncc1
• InChI: InChI=1S/C25H23F3N4OS/c26-19-10-16(11-20(27)23(19)28)13-30-17-3-4-18-21(12-17)34-24-22(18)25(33)32(14-31-24)9-1-2-15-5-7-29-8-6-15/h5-8,10-11,14,17,30H,1-4,9,12-13H2
• InChIKey: FSRXQKVUEOBESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-4-yl)propyl]-11-{[(3,4,5-trifluorophenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[3-(pyridin-4-yl)propyl]-11-{[(3,4,5-trifluorophenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[3-(4-pyridinyl)propyl]-7-[(3,4,5-trifluorobenzyl)amino]-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): 1.6236885
• LogD (pH = 7.4): 3.1543694
• Log P: 4.811139
• 摩尔折射率: 126.6136 cm^3
• 极化性: 46.41371 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.7
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7