4-[2-(3-fluorophenyl)ethyl]-11-{[(5-methylpyrazin-2-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: 475021
• 分子式: C24H24FN5OS
• 平均质量: 449.5436632
• 单一同位素质量: 449.16855963
• SMILES: c12c(ncn(c1=O)CCc1cc(F)ccc1)sc1c2CCC(C1)NCc1ncc(nc1)C
• Canonical SMILES: Fc1cccc(c1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cnc(cn1)C
• InChI: InChI=1S/C24H24FN5OS/c1-15-11-27-19(12-26-15)13-28-18-5-6-20-21(10-18)32-23-22(20)24(31)30(14-29-23)8-7-16-3-2-4-17(25)9-16/h2-4,9,11-12,14,18,28H,5-8,10,13H2,1H3
• InChIKey: MNWXQYBDJBHOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluorophenyl)ethyl]-11-{[(5-methylpyrazin-2-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-[2-(3-fluorophenyl)ethyl]-11-{[(5-methylpyrazin-2-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-[2-(3-fluorophenyl)ethyl]-7-{[(5-methyl-2-pyrazinyl)methyl]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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4702258
• LogD (pH = 7.4): 2.1976104
• Log P: 3.0763361
• 摩尔折射率: 123.4922 cm^3
• 极化性: 46.028088 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.91
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6