11-[(2,3-dihydro-1H-inden-2-yl)amino]-4-[(2-fluorophenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 526086
• 分子式: C26H24FN3OS
• 平均质量: 445.5516632
• 单一同位素质量: 445.16241162
• SMILES: c12c(ncn(c1=O)Cc1c(F)cccc1)sc1c2CCC(C1)NC1Cc2c(C1)cccc2
• Canonical SMILES: Fc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H24FN3OS/c27-22-8-4-3-7-18(22)14-30-15-28-25-24(26(30)31)21-10-9-19(13-23(21)32-25)29-20-11-16-5-1-2-6-17(16)12-20/h1-8,15,19-20,29H,9-14H2
• InChIKey: XOMRZIHMBNRUAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(2,3-dihydro-1H-inden-2-yl)amino]-4-[(2-fluorophenyl)methyl]-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-dihydro-1H-inden-2-ylamino)-4-[(2-fluorophenyl)methyl]-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-dihydro-1H-inden-2-ylamino)-3-(2-fluorobenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1776485
• LogD (pH = 7.4): 2.8533554
• Log P: 5.3984942
• 摩尔折射率: 126.7165 cm^3
• 极化性: 46.982555 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -6.23
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4