11-{[(3,4-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: 687971
• 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)NCc1cc(c(cc1)F)F
• Canonical SMILES: CN(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C21H24F2N4OS/c1-26(2)7-8-27-12-25-20-19(21(27)28)15-5-4-14(10-18(15)29-20)24-11-13-3-6-16(22)17(23)9-13/h3,6,9,12,14,24H,4-5,7-8,10-11H2,1-2H3
• InChIKey: YGOUTYSJCFOSJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3,4-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-{[(3,4-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-[(3,4-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): -2.42116
• LogD (pH = 7.4): 0.622145
• Log P: 3.447051
• 摩尔折射率: 112.6046 cm^3
• 极化性: 41.374634 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: 2.84
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5