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

• ChemBase编号: 772720
• 分子式: C23H23F2N5OS
• 平均质量: 455.5234264
• 单一同位素质量: 455.15913782
• SMILES: c12c(ncn(c1=O)Cc1cn(nc1)C)sc1c2CCC(C1)NCc1c(c(ccc1F)C)F
• Canonical SMILES: Cn1ncc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C23H23F2N5OS/c1-13-3-6-18(24)17(21(13)25)9-26-15-4-5-16-19(7-15)32-22-20(16)23(31)30(12-27-22)11-14-8-28-29(2)10-14/h3,6,8,10,12,15,26H,4-5,7,9,11H2,1-2H3
• InChIKey: VGMOMKWGIBWQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-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-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-4-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2,6-difluoro-3-methylbenzyl)amino]-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-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: 1
• LogD (pH = 5.5): 1.3109101
• LogD (pH = 7.4): 2.9935844
• Log P: 4.094161
• 摩尔折射率: 133.1427 cm^3
• 极化性: 44.283417 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.93
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5