13-(2-methoxypyridin-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 833960
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C15H14N4O2S/c1-21-14-9(3-2-4-16-14)10-7-12(20)17-8-11-13(10)19-5-6-22-15(19)18-11/h2-6,10H,7-8H2,1H3,(H,17,20)
• InChIKey: JMROEPPNRDTXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-(2-methoxypyridin-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-(2-methoxypyridin-3-yl)-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(2-methoxypyridin-3-yl)-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 13.373845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6010336
• LogD (pH = 7.4): 0.60690886
• Log P: 0.6069846
• 摩尔折射率: 93.3902 cm^3
• 极化性: 31.083122 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.9
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 2