4-{2-[3-(pyridin-2-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: 782616
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: c12c(ncn(c1=O)CCc1nc(no1)c1ncccc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCc2onc(n2)c2ccccn2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H16N6O2S/c25-18-15-11-4-7-19-9-13(11)27-17(15)21-10-24(18)8-5-14-22-16(23-26-14)12-3-1-2-6-20-12/h1-3,6,10,19H,4-5,7-9H2
• InChIKey: IMMWQNBPXIMPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(pyridin-2-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-{2-[3-(pyridin-2-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-[2-(3-pyridin-2-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): -0.956472
• LogD (pH = 7.4): 0.79613036
• Log P: 1.6827942
• 摩尔折射率: 112.5408 cm^3
• 极化性: 37.737324 Å^3
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.38
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 4