4-[(4-fluorophenyl)methyl]-11-{[2-(pyridin-3-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: 562585
• 分子式: C24H23FN4OS
• 平均质量: 434.5290232
• 单一同位素质量: 434.1576606
• SMILES: c12c(ncn(c1=O)Cc1ccc(F)cc1)sc1c2CCC(C1)NCCc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCCc1cccnc1
• InChI: InChI=1S/C24H23FN4OS/c25-18-5-3-17(4-6-18)14-29-15-28-23-22(24(29)30)20-8-7-19(12-21(20)31-23)27-11-9-16-2-1-10-26-13-16/h1-6,10,13,15,19,27H,7-9,11-12,14H2
• InChIKey: PNKWWEZWKLROFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-11-{[2-(pyridin-3-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-[(4-fluorophenyl)methyl]-11-{[2-(pyridin-3-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-(4-fluorobenzyl)-7-{[2-(3-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): 0.86161536
• LogD (pH = 7.4): 1.6395016
• Log P: 4.0811663
• 摩尔折射率: 121.5798 cm^3
• 极化性: 45.063217 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: -5.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6