11-[(propan-2-yl)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: 500779
• 分子式: C21H22F3N3OS
• 平均质量: 421.4790896
• 单一同位素质量: 421.143568
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NC(C)C
• Canonical SMILES: CC(NC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H22F3N3OS/c1-12(2)26-15-6-7-16-17(9-15)29-19-18(16)20(28)27(11-25-19)10-13-4-3-5-14(8-13)21(22,23)24/h3-5,8,11-12,15,26H,6-7,9-10H2,1-2H3
• InChIKey: LPNANJKKTOLLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(propan-2-yl)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-(isopropylamino)-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-(isopropylamino)-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: 1
• LogD (pH = 5.5): 1.5762247
• LogD (pH = 7.4): 2.2942033
• Log P: 4.7942343
• 摩尔折射率: 109.2938 cm^3
• 极化性: 39.691395 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.74
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3