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

• ChemBase编号: 849149
• 分子式: C23H28FN3O2S
• 平均质量: 429.5507232
• 单一同位素质量: 429.18862637
• SMILES: c12c(ncn(c2=O)CCCOC(C)C)sc2c1CCC(C2)NCc1c(F)cccc1
• Canonical SMILES: CC(OCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccccc1F)C
• InChI: InChI=1S/C23H28FN3O2S/c1-15(2)29-11-5-10-27-14-26-22-21(23(27)28)18-9-8-17(12-20(18)30-22)25-13-16-6-3-4-7-19(16)24/h3-4,6-7,14-15,17,25H,5,8-13H2,1-2H3
• InChIKey: MZKSIVSAMDNBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2-fluorophenyl)methyl]amino}-4-[3-(propan-2-yloxy)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-fluorophenyl)methyl]amino}-4-(3-isopropoxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2-fluorobenzyl)amino]-3-(3-isopropoxypropyl)-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): 1.0168654
• LogD (pH = 7.4): 2.460881
• Log P: 4.0720716
• 摩尔折射率: 119.4454 cm^3
• 极化性: 44.5172 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.53
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7