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

• ChemBase编号: 788766
• 分子式: C22H22FN5OS
• 平均质量: 423.5063832
• 单一同位素质量: 423.15290957
• SMILES: c12c(ncn(c1=O)Cc1cc(F)ccc1)sc1c2CCC(C1)NCc1cn(nc1)C
• Canonical SMILES: Fc1cccc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cnn(c1)C
• InChI: InChI=1S/C22H22FN5OS/c1-27-11-15(10-26-27)9-24-17-5-6-18-19(8-17)30-21-20(18)22(29)28(13-25-21)12-14-3-2-4-16(23)7-14/h2-4,7,10-11,13,17,24H,5-6,8-9,12H2,1H3
• InChIKey: GZOLIGZFJSGCKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.3418199
• LogD (pH = 7.4): 1.7033554
• Log P: 3.4380376
• 摩尔折射率: 127.8851 cm^3
• 极化性: 42.794044 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.04
• LOG S: -5.35
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1