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

• ChemBase编号: 777974
• 分子式: C17H16FN3OS
• 平均质量: 329.3918432
• 单一同位素质量: 329.09981137
• SMILES: c12c(ncn(c1=O)CCc1ccc(F)cc1)sc1c2CCNC1
• Canonical SMILES: Fc1ccc(cc1)CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C17H16FN3OS/c18-12-3-1-11(2-4-12)6-8-21-10-20-16-15(17(21)22)13-5-7-19-9-14(13)23-16/h1-4,10,19H,5-9H2
• InChIKey: DCKJZSSLGGFDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(4-fluorophenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(4-fluorophenyl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[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): 0.16863348
• LogD (pH = 7.4): 1.8951043
• Log P: 2.7813687
• 摩尔折射率: 89.9875 cm^3
• 极化性: 32.871605 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.31
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3