3-[(E)-2-(furan-2-ylmethylidene)hydrazin-1-yl]-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

• ChemBase编号: 186920
• 分子式: C10H7N7O3
• 平均质量: 273.20768
• 单一同位素质量: 273.06103712
• SMILES: c12[nH]c(=O)[nH]c(=O)c1nnc(n2)N/N=C/c1occc1
• Canonical SMILES: O=c1[nH]c2nc(N/N=C/c3ccco3)nnc2c(=O)[nH]1
• InChI: InChI=1S/C10H7N7O3/c18-8-6-7(13-10(19)14-8)12-9(17-15-6)16-11-4-5-2-1-3-20-5/h1-4H,(H3,12,13,14,16,17,18,19)/b11-4+
• InChIKey: VNFNYPYNAMUXGX-NYYWCZLTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(E)-2-(furan-2-ylmethylidene)hydrazin-1-yl]-5H,6H,7H,8H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
• IUPAC传统名: 3-[(E)-2-(furan-2-ylmethylidene)hydrazin-1-yl]-5H,7H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione

登记号

• PubChem SID: 164242830
• PubChem CID: 7730967

理论计算性质

• Acid pKa: 5.5795245
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.78357035
• LogD (pH = 7.4): -0.46991038
• Log P: 1.0403748
• 摩尔折射率: 70.9038 cm^3
• 极化性: 23.277 Å^3
• 极化表面积: 134.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds