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

• ChemBase编号: 700532
• 分子式: C25H27F2N5OS
• 平均质量: 483.5765864
• 单一同位素质量: 483.19043795
• SMILES: c12c(ncn(c2=O)CCCn2nc(cc2C)C)sc2c1CCC(C2)NCc1c(c(F)ccc1)F
• Canonical SMILES: Cc1nn(c(c1)C)CCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccc(c1F)F
• InChI: InChI=1S/C25H27F2N5OS/c1-15-11-16(2)32(30-15)10-4-9-31-14-29-24-22(25(31)33)19-8-7-18(12-21(19)34-24)28-13-17-5-3-6-20(26)23(17)27/h3,5-6,11,14,18,28H,4,7-10,12-13H2,1-2H3
• InChIKey: UKYZITVMGAHZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,3-difluorophenyl)methyl]amino}-4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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-{[(2,3-difluorophenyl)methyl]amino}-4-[3-(3,5-dimethylpyrazol-1-yl)propyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2,3-difluorobenzyl)amino]-3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-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): 1.0748346
• LogD (pH = 7.4): 2.6349015
• Log P: 4.0488787
• 摩尔折射率: 142.1845 cm^3
• 极化性: 47.939762 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 3.87
• LOG S: -7.9
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7