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

• ChemBase编号: 404203
• 分子式: C27H24F2N4OS
• 平均质量: 490.5674664
• 单一同位素质量: 490.16388885
• SMILES: c12c(ncn(c1=O)CCc1c[nH]c3c1cccc3)sc1c2CCC(C1)NCc1c(c(F)ccc1)F
• Canonical SMILES: Fc1c(cccc1F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H24F2N4OS/c28-21-6-3-4-17(25(21)29)14-30-18-8-9-20-23(12-18)35-26-24(20)27(34)33(15-32-26)11-10-16-13-31-22-7-2-1-5-19(16)22/h1-7,13,15,18,30-31H,8-12,14H2
• InChIKey: HUWOEWLDNSQYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,3-difluorophenyl)methyl]amino}-4-[2-(1H-indol-3-yl)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-{[(2,3-difluorophenyl)methyl]amino}-4-[2-(1H-indol-3-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2,3-difluorobenzyl)amino]-3-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.155176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5692675
• LogD (pH = 7.4): 4.126395
• Log P: 5.5403028
• 摩尔折射率: 135.0396 cm^3
• 极化性: 50.881332 Å^3
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.51
• LOG S: -7.8
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6