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

• ChemBase编号: 351632
• 分子式: C21H23F3N4OS
• 平均质量: 436.4937296
• 单一同位素质量: 436.15446704
• SMILES: c12c(ncn(c1=O)CCN(C)C)sc1c2CCC(C1)NCc1cc(c(c(c1)F)F)F
• Canonical SMILES: CN(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cc(F)c(c(c1)F)F)C
• InChI: InChI=1S/C21H23F3N4OS/c1-27(2)5-6-28-11-26-20-18(21(28)29)14-4-3-13(9-17(14)30-20)25-10-12-7-15(22)19(24)16(23)8-12/h7-8,11,13,25H,3-6,9-10H2,1-2H3
• InChIKey: LYNLJFZBKFMTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)ethyl]-11-{[(3,4,5-trifluorophenyl)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-(dimethylamino)ethyl]-11-{[(3,4,5-trifluorophenyl)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-(dimethylamino)ethyl]-7-[(3,4,5-trifluorobenzyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2200463
• LogD (pH = 7.4): 0.96602553
• Log P: 3.589753
• 摩尔折射率: 112.821 cm^3
• 极化性: 41.12802 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: 2.92
• LOG S: -4.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5