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

• ChemBase编号: 610919
• 分子式: C25H28FN5OS
• 平均质量: 465.5861232
• 单一同位素质量: 465.19985976
• SMILES: c12c(ncn(c2=O)CCc2cc(F)ccc2)sc2c1CCC(C2)N(CCc1cn(nc1)C)C
• Canonical SMILES: Fc1cccc(c1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C25H28FN5OS/c1-29(10-8-18-14-28-30(2)15-18)20-6-7-21-22(13-20)33-24-23(21)25(32)31(16-27-24)11-9-17-4-3-5-19(26)12-17/h3-5,12,14-16,20H,6-11,13H2,1-2H3
• InChIKey: GJUUPPSGCFZJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenyl)ethyl]-11-{methyl[2-(1-methyl-1H-pyrazol-4-yl)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-[2-(3-fluorophenyl)ethyl]-11-{methyl[2-(1-methylpyrazol-4-yl)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-[2-(3-fluorophenyl)ethyl]-7-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0315176
• LogD (pH = 7.4): 2.368601
• Log P: 4.398408
• 摩尔折射率: 142.6898 cm^3
• 极化性: 48.22709 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -5.72
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7