4-[(4-fluorophenyl)methyl]-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: 418558
• 分子式: C25H21F4N3OS
• 平均质量: 487.5123528
• 单一同位素质量: 487.13414619
• SMILES: c12c(ncn(c1=O)Cc1ccc(F)cc1)sc1c2CCC(C1)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H21F4N3OS/c26-18-6-4-15(5-7-18)13-32-14-31-23-22(24(32)33)20-9-8-19(11-21(20)34-23)30-12-16-2-1-3-17(10-16)25(27,28)29/h1-7,10,14,19,30H,8-9,11-13H2
• InChIKey: ZNUCXASWZGDLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-(4-fluorobenzyl)-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): 2.7145007
• LogD (pH = 7.4): 3.8070154
• Log P: 5.888026
• 摩尔折射率: 124.9554 cm^3
• 极化性: 45.290596 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: 4.8
• LOG S: -7.25
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5