11-[(pyridin-3-ylmethyl)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: 654842
• 分子式: C24H21F3N4OS
• 平均质量: 470.5099496
• 单一同位素质量: 470.13881697
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NCc1cnccc1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCc1cccnc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H21F3N4OS/c25-24(26,27)17-5-1-3-15(9-17)13-31-14-30-22-21(23(31)32)19-7-6-18(10-20(19)33-22)29-12-16-4-2-8-28-11-16/h1-5,8-9,11,14,18,29H,6-7,10,12-13H2
• InChIKey: ITLBQKRMVUNPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(pyridin-3-ylmethyl)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-[(pyridin-3-ylmethyl)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-[(3-pyridinylmethyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3964502
• LogD (pH = 7.4): 2.6702754
• Log P: 4.527652
• 摩尔折射率: 122.5821 cm^3
• 极化性: 44.67897 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: -6.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5