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

• ChemBase编号: 692349
• 分子式: C23H27FN4O2S
• 平均质量: 442.5494832
• 单一同位素质量: 442.18387534
• SMILES: c12c(ncn(c1=O)CCN1CCOCC1)sc1c2CCC(C1)NCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCN1CCOCC1
• InChI: InChI=1S/C23H27FN4O2S/c24-19-4-2-1-3-16(19)14-25-17-5-6-18-20(13-17)31-22-21(18)23(29)28(15-26-22)8-7-27-9-11-30-12-10-27/h1-4,15,17,25H,5-14H2
• InChIKey: GMXQRPLBINJBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2-fluorophenyl)methyl]amino}-4-[2-(morpholin-4-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-fluorophenyl)methyl]amino}-4-[2-(morpholin-4-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-fluorobenzyl)amino]-3-[2-(4-morpholinyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3806006
• LogD (pH = 7.4): 1.4662538
• Log P: 3.0858486
• 摩尔折射率: 121.4627 cm^3
• 极化性: 45.327766 Å^3
• 极化表面积: 57.17 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.11
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6