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

• ChemBase编号: 492676
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: c12c(ncn(c1=O)C(c1nc(no1)c1ccncc1)C)sc1c2CCNC1
• Canonical SMILES: CC(n1cnc2c(c1=O)c1CCNCc1s2)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H16N6O2S/c1-10(16-22-15(23-26-16)11-2-5-19-6-3-11)24-9-21-17-14(18(24)25)12-4-7-20-8-13(12)27-17/h2-3,5-6,9-10,20H,4,7-8H2,1H3
• InChIKey: WYRUJKPHTSWIHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0081567
• LogD (pH = 7.4): 0.74507797
• Log P: 1.6293966
• 摩尔折射率: 112.7073 cm^3
• 极化性: 37.72717 Å^3
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.19
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 3