11-methyl-5-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 856740
• 分子式: C18H12N6O2S
• 平均质量: 376.39188
• 单一同位素质量: 376.07424465
• SMILES: c12c(c3c(s1)nc(cc3)C)ncn(c2=O)Cc1nc(no1)c1ncccc1
• Canonical SMILES: Cc1ccc2c(n1)sc1c2ncn(c1=O)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H12N6O2S/c1-10-5-6-11-14-15(27-17(11)21-10)18(25)24(9-20-14)8-13-22-16(23-26-13)12-4-2-3-7-19-12/h2-7,9H,8H2,1H3
• InChIKey: DFRYNHAULWFEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-5-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 11-methyl-5-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-8-thia-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• 别名: 7-methyl-3-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3772686
• LogD (pH = 7.4): 2.3772836
• Log P: 2.3772838
• 摩尔折射率: 110.7454 cm^3
• 极化性: 37.359512 Å^3
• 极化表面积: 97.37 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: 0
• Log P: 0.87
• LOG S: -2.69
• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 3