11-{[3-(propan-2-yloxy)propyl]amino}-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 736607
• 分子式: C24H28F3N3O2S
• 平均质量: 479.5582296
• 单一同位素质量: 479.18543281
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H28F3N3O2S/c1-15(2)32-10-4-9-28-18-7-8-19-20(12-18)33-22-21(19)23(31)30(14-29-22)13-16-5-3-6-17(11-16)24(25,26)27/h3,5-6,11,14-15,18,28H,4,7-10,12-13H2,1-2H3
• InChIKey: HBKBBDVKAYBAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[3-(propan-2-yloxy)propyl]amino}-4-{[3-(trifluoromethyl)phenyl]methyl}-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-isopropoxypropyl)amino]-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(3-isopropoxypropyl)amino]-3-[3-(trifluoromethyl)benzyl]-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): 1.5927535
• LogD (pH = 7.4): 2.3579981
• Log P: 4.807218
• 摩尔折射率: 125.2027 cm^3
• 极化性: 45.907413 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.62
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7