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

• ChemBase编号: 337342
• 分子式: C24H23FN4OS
• 平均质量: 434.5290232
• 单一同位素质量: 434.1576606
• SMILES: c12c(ncn(c1=O)CCc1ncccc1)sc1c2CCC(C1)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccn1
• InChI: InChI=1S/C24H23FN4OS/c25-17-5-3-4-16(12-17)14-27-19-7-8-20-21(13-19)31-23-22(20)24(30)29(15-28-23)11-9-18-6-1-2-10-26-18/h1-6,10,12,15,19,27H,7-9,11,13-14H2
• InChIKey: KVFRVXZUBRIYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3-fluorophenyl)methyl]amino}-4-[2-(pyridin-2-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-{[(3-fluorophenyl)methyl]amino}-4-[2-(pyridin-2-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-[(3-fluorobenzyl)amino]-3-[2-(2-pyridinyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9072707
• LogD (pH = 7.4): 2.110054
• Log P: 4.11099
• 摩尔折射率: 121.002 cm^3
• 极化性: 45.137997 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.84
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6