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

• ChemBase编号: 614506
• 分子式: C24H21ClFN3OS
• 平均质量: 453.9594432
• 单一同位素质量: 453.10778921
• SMILES: c12c(ncn(c1=O)Cc1c(F)cccc1)sc1c2CCC(C1)NCc1c(Cl)cccc1
• Canonical SMILES: Fc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccccc1Cl
• InChI: InChI=1S/C24H21ClFN3OS/c25-19-7-3-1-5-15(19)12-27-17-9-10-18-21(11-17)31-23-22(18)24(30)29(14-28-23)13-16-6-2-4-8-20(16)26/h1-8,14,17,27H,9-13H2
• InChIKey: HBFQIQGIPIXTQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2-chlorophenyl)methyl]amino}-4-[(2-fluorophenyl)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-chlorophenyl)methyl]amino}-4-[(2-fluorophenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2-chlorobenzyl)amino]-3-(2-fluorobenzyl)-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): 2.559744
• LogD (pH = 7.4): 4.0047507
• Log P: 5.6142225
• 摩尔折射率: 123.7865 cm^3
• 极化性: 46.075317 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.97
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5