4-[3-(propan-2-yloxy)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: 344902
• 分子式: C23H26F3N3O2S
• 平均质量: 465.5316496
• 单一同位素质量: 465.16978275
• SMILES: c12c(ncn(c2=O)CCCOC(C)C)sc2c1CCC(C2)NCc1cc(c(c(c1)F)F)F
• Canonical SMILES: CC(OCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cc(F)c(c(c1)F)F)C
• InChI: InChI=1S/C23H26F3N3O2S/c1-13(2)31-7-3-6-29-12-28-22-20(23(29)30)16-5-4-15(10-19(16)32-22)27-11-14-8-17(24)21(26)18(25)9-14/h8-9,12-13,15,27H,3-7,10-11H2,1-2H3
• InChIKey: NNPZZMAQBBZBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yloxy)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-isopropoxypropyl)-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-isopropoxypropyl)-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): 1.2867366
• LogD (pH = 7.4): 2.7024577
• Log P: 4.3574758
• 摩尔折射率: 119.8782 cm^3
• 极化性: 43.992535 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.34
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7