11-[(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: 718324
• 分子式: C22H24F3N3OS
• 平均质量: 435.5056696
• 单一同位素质量: 435.15921806
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NCC(C)C
• Canonical SMILES: CC(CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H24F3N3OS/c1-13(2)10-26-16-6-7-17-18(9-16)30-20-19(17)21(29)28(12-27-20)11-14-4-3-5-15(8-14)22(23,24)25/h3-5,8,12-13,16,26H,6-7,9-11H2,1-2H3
• InChIKey: GRCJMZNTIWYAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(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-[(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-(isobutylamino)-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): 2.0366776
• LogD (pH = 7.4): 2.5707452
• Log P: 5.2651544
• 摩尔折射率: 113.8706 cm^3
• 极化性: 41.514446 Å^3
• 极化表面积: 44.7 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: 1
• Log P: 4.09
• LOG S: -6.14
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4