11-{[(2,4-difluorophenyl)methyl]amino}-4-[2-(dimethylamino)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 357308
• 分子式: C21H24F2N4OS
• 平均质量: 418.5032664
• 单一同位素质量: 418.16388885
• SMILES: c12c(ncn(c1=O)CCN(C)C)sc1c2CCC(C1)NCc1c(cc(cc1)F)F
• Canonical SMILES: CN(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccc(cc1F)F)C
• InChI: InChI=1S/C21H24F2N4OS/c1-26(2)7-8-27-12-25-20-19(21(27)28)16-6-5-15(10-18(16)29-20)24-11-13-3-4-14(22)9-17(13)23/h3-4,9,12,15,24H,5-8,10-11H2,1-2H3
• InChIKey: LPVAPLPMECWPPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,4-difluorophenyl)methyl]amino}-4-[2-(dimethylamino)ethyl]-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-{[(2,4-difluorophenyl)methyl]amino}-4-[2-(dimethylamino)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2,4-difluorobenzyl)amino]-3-[2-(dimethylamino)ethyl]-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): -2.284921
• LogD (pH = 7.4): 1.0181786
• Log P: 3.447051
• 摩尔折射率: 112.6046 cm^3
• 极化性: 41.376602 Å^3
• 极化表面积: 47.94 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5