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

• ChemBase编号: 855529
• 分子式: C23H26FN3OS
• 平均质量: 411.5354432
• 单一同位素质量: 411.17806169
• SMILES: c12c(ncn(c1=O)CCc1cc(F)ccc1)sc1c2CCC(C1)NC1CCCC1
• Canonical SMILES: Fc1cccc(c1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)NC1CCCC1
• InChI: InChI=1S/C23H26FN3OS/c24-16-5-3-4-15(12-16)10-11-27-14-25-22-21(23(27)28)19-9-8-18(13-20(19)29-22)26-17-6-1-2-7-17/h3-5,12,14,17-18,26H,1-2,6-11,13H2
• InChIKey: XNYRGSVUIXYEBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(cyclopentylamino)-4-[2-(3-fluorophenyl)ethyl]-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-(cyclopentylamino)-4-[2-(3-fluorophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(cyclopentylamino)-3-[2-(3-fluorophenyl)ethyl]-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): 1.7015365
• LogD (pH = 7.4): 2.2577252
• Log P: 4.9290676
• 摩尔折射率: 115.5373 cm^3
• 极化性: 43.083282 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.82
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5