11-[methyl(2-methylpropyl)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: 395612
• 分子式: C23H26F3N3OS
• 平均质量: 449.5322496
• 单一同位素质量: 449.17486813
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)N(CC(C)C)C
• Canonical SMILES: CC(CN(C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C23H26F3N3OS/c1-14(2)11-28(3)17-7-8-18-19(10-17)31-21-20(18)22(30)29(13-27-21)12-15-5-4-6-16(9-15)23(24,25)26/h4-6,9,13-14,17H,7-8,10-12H2,1-3H3
• InChIKey: ODEMHBHTPCWQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[methyl(2-methylpropyl)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-[methyl(2-methylpropyl)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-[isobutyl(methyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1964946
• LogD (pH = 7.4): 3.1725674
• Log P: 5.6482024
• 摩尔折射率: 119.1653 cm^3
• 极化性: 43.339127 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.74
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4