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

• ChemBase编号: 779251
• 分子式: C23H24FN5OS
• 平均质量: 437.5329632
• 单一同位素质量: 437.16855963
• SMILES: c12c(ncn(c1=O)Cc1cc(F)ccc1)sc1c2CCC(C1)NCCCn1cncc1
• Canonical SMILES: Fc1cccc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCCCn1cncc1
• InChI: InChI=1S/C23H24FN5OS/c24-17-4-1-3-16(11-17)13-29-15-27-22-21(23(29)30)19-6-5-18(12-20(19)31-22)26-7-2-9-28-10-8-25-14-28/h1,3-4,8,10-11,14-15,18,26H,2,5-7,9,12-13H2
• InChIKey: JFBPXXBCWPESAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-11-{[3-(1H-imidazol-1-yl)propyl]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-{[3-(imidazol-1-yl)propyl]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-{[3-(1H-imidazol-1-yl)propyl]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): -0.49784318
• LogD (pH = 7.4): 0.69013524
• Log P: 3.2525911
• 摩尔折射率: 121.175 cm^3
• 极化性: 44.637405 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.31
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7