4-(pyridin-4-ylmethyl)-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: 676158
• 分子式: C23H19F3N4OS
• 平均质量: 456.4833696
• 单一同位素质量: 456.12316691
• SMILES: c12c(ncn(c1=O)Cc1ccncc1)sc1c2CCC(C1)NCc1cc(c(c(c1)F)F)F
• Canonical SMILES: Fc1c(F)cc(cc1F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccncc1
• InChI: InChI=1S/C23H19F3N4OS/c24-17-7-14(8-18(25)21(17)26)10-28-15-1-2-16-19(9-15)32-22-20(16)23(31)30(12-29-22)11-13-3-5-27-6-4-13/h3-8,12,15,28H,1-2,9-11H2
• InChIKey: UWAWASSVIGIEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-4-ylmethyl)-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-(pyridin-4-ylmethyl)-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-(4-pyridinylmethyl)-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): 0.8980121
• LogD (pH = 7.4): 2.4219296
• Log P: 4.077909
• 摩尔折射率: 117.2576 cm^3
• 极化性: 42.76255 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: -5.71
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5