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

• ChemBase编号: 669435
• 分子式: C25H30FN3OS
• 平均质量: 439.5886032
• 单一同位素质量: 439.20936182
• SMILES: c12c(ncn(c1=O)CC1CCCCC1)sc1c2CCC(C1)NCCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCNC1CCc2c(C1)sc1c2c(=O)n(cn1)CC1CCCCC1
• InChI: InChI=1S/C25H30FN3OS/c26-21-9-5-4-8-18(21)12-13-27-19-10-11-20-22(14-19)31-24-23(20)25(30)29(16-28-24)15-17-6-2-1-3-7-17/h4-5,8-9,16-17,19,27H,1-3,6-7,10-15H2
• InChIKey: VJVOSDWHUBGLJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-11-{[2-(2-fluorophenyl)ethyl]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-(cyclohexylmethyl)-11-{[2-(2-fluorophenyl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(cyclohexylmethyl)-7-{[2-(2-fluorophenyl)ethyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -6.31

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4779577
• LogD (pH = 7.4): 3.290564
• Log P: 5.688649
• 摩尔折射率: 124.8691 cm^3
• 极化性: 46.684742 Å^3
• 极化表面积: 44.7 Å^2