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

• ChemBase编号: 530630
• 分子式: C26H26FN5OS
• 平均质量: 475.5809432
• 单一同位素质量: 475.1842097
• SMILES: c12c(ncn(c1=O)Cc1cc(F)ccc1)sc1c2CCC(N2CCN(c3ncccc3)CC2)C1
• Canonical SMILES: Fc1cccc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H26FN5OS/c27-19-5-3-4-18(14-19)16-32-17-29-25-24(26(32)33)21-8-7-20(15-22(21)34-25)30-10-12-31(13-11-30)23-6-1-2-9-28-23/h1-6,9,14,17,20H,7-8,10-13,15-16H2
• InChIKey: ULYKUDGECOPSTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazin-1-yl]-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-[(3-fluorophenyl)methyl]-11-[4-(pyridin-2-yl)piperazin-1-yl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(3-fluorobenzyl)-7-[4-(2-pyridinyl)-1-piperazinyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.36126
• LogD (pH = 7.4): 4.2559915
• Log P: 4.783777
• 摩尔折射率: 134.369 cm^3
• 极化性: 49.241726 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -5.85
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4