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

• ChemBase编号: 505677
• 分子式: C24H23FN4OS
• 平均质量: 434.5290232
• 单一同位素质量: 434.1576606
• SMILES: c12c(ncn(c1=O)Cc1cc(F)ccc1)sc1c2CCC(C1)NCCc1ncccc1
• Canonical SMILES: Fc1cccc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCCc1ccccn1
• InChI: InChI=1S/C24H23FN4OS/c25-17-5-3-4-16(12-17)14-29-15-28-23-22(24(29)30)20-8-7-19(13-21(20)31-23)27-11-9-18-6-1-2-10-26-18/h1-6,10,12,15,19,27H,7-9,11,13-14H2
• InChIKey: JYIRKAYNSBPUSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-11-{[2-(pyridin-2-yl)ethyl]amino}-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-{[2-(pyridin-2-yl)ethyl]amino}-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-{[2-(2-pyridinyl)ethyl]amino}-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): 0.8950645
• LogD (pH = 7.4): 1.7870723
• Log P: 4.11099
• 摩尔折射率: 121.002 cm^3
• 极化性: 45.063747 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: -5.71
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6