4-(pyridin-2-ylmethyl)-11-({[2-(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: 387314
• 分子式: C24H21F3N4OS
• 平均质量: 470.5099496
• 单一同位素质量: 470.13881697
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCc1ccccc1C(F)(F)F)Cc1ccccn1
• InChI: InChI=1S/C24H21F3N4OS/c25-24(26,27)19-7-2-1-5-15(19)12-29-16-8-9-18-20(11-16)33-22-21(18)23(32)31(14-30-22)13-17-6-3-4-10-28-17/h1-7,10,14,16,29H,8-9,11-13H2
• InChIKey: AAHXTXLNJVREQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-ylmethyl)-11-({[2-(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-(pyridin-2-ylmethyl)-11-({[2-(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-(2-pyridinylmethyl)-7-{[2-(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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4368403
• LogD (pH = 7.4): 2.5546317
• Log P: 4.6091237
• 摩尔折射率: 122.0599 cm^3
• 极化性: 44.679806 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.94
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5