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

• ChemBase编号: 851261
• 分子式: C25H22F3N3OS
• 平均质量: 469.5218896
• 单一同位素质量: 469.143568
• SMILES: c12c(ncn(c1=O)Cc1ccccc1)sc1c2CCC(C1)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCc1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C25H22F3N3OS/c26-25(27,28)18-8-4-7-17(11-18)13-29-19-9-10-20-21(12-19)33-23-22(20)24(32)31(15-30-23)14-16-5-2-1-3-6-16/h1-8,11,15,19,29H,9-10,12-14H2
• InChIKey: OKLLPXYUQZFFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-11-({[3-(trifluoromethyl)phenyl]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-benzyl-11-({[3-(trifluoromethyl)phenyl]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-benzyl-7-{[3-(trifluoromethyl)benzyl]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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5717618
• LogD (pH = 7.4): 3.6643128
• Log P: 5.745324
• 摩尔折射率: 124.739 cm^3
• 极化性: 45.52965 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: 4.66
• LOG S: -6.88
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5