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

• ChemBase编号: 534736
• 分子式: C24H23FN4OS
• 平均质量: 434.5290232
• 单一同位素质量: 434.1576606
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccn1
• InChI: InChI=1S/C24H23FN4OS/c25-17-6-4-16(5-7-17)10-12-27-18-8-9-20-21(13-18)31-23-22(20)24(30)29(15-28-23)14-19-3-1-2-11-26-19/h1-7,11,15,18,27H,8-10,12-14H2
• InChIKey: MTZVDOYWHWAHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[2-(4-fluorophenyl)ethyl]amino}-4-(pyridin-2-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-(4-fluorophenyl)ethyl]amino}-4-(pyridin-2-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-(4-fluorophenyl)ethyl]amino}-3-(2-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): 0.9393928
• LogD (pH = 7.4): 1.6288799
• Log P: 4.162638
• 摩尔折射率: 121.0576 cm^3
• 极化性: 45.063614 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: 2.34
• LOG S: -5.86
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6