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

• ChemBase编号: 352105
• 分子式: C23H21FN4OS
• 平均质量: 420.5024432
• 单一同位素质量: 420.14201053
• SMILES: c12c(ncn(c1=O)Cc1ccncc1)sc1c2CCC(C1)NCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccncc1
• InChI: InChI=1S/C23H21FN4OS/c24-19-4-2-1-3-16(19)12-26-17-5-6-18-20(11-17)30-22-21(18)23(29)28(14-27-22)13-15-7-9-25-10-8-15/h1-4,7-10,14,17,26H,5-6,11-13H2
• InChIKey: KOZATFDWLFWCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2-fluorophenyl)methyl]amino}-4-(pyridin-4-ylmethyl)-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-fluorophenyl)methyl]amino}-4-(pyridin-4-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2-fluorobenzyl)amino]-3-(4-pyridinylmethyl)-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): 0.628151
• LogD (pH = 7.4): 2.1803336
• Log P: 3.7925053
• 摩尔折射率: 116.8248 cm^3
• 极化性: 43.29864 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.9
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5