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

• ChemBase编号: 186962
• 分子式: C13H11N7O3
• 平均质量: 313.27154
• 单一同位素质量: 313.09233725
• SMILES: c12[nH]c(=O)[nH]c(=O)c1nnc(n2)N/N=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=N/Nc1nnc2c(n1)[nH]c(=O)[nH]c2=O
• InChI: InChI=1S/C13H11N7O3/c1-23-8-4-2-7(3-5-8)6-14-19-12-15-10-9(18-20-12)11(21)17-13(22)16-10/h2-6H,1H3,(H3,15,16,17,19,20,21,22)/b14-6+
• InChIKey: AQJHVBLOUBAJOS-MKMNVTDBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242872
• PubChem CID: 9592715

理论计算性质

• Acid pKa: 8.1528635
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.8096545
• LogD (pH = 7.4): 1.7424654
• Log P: 1.8224568
• 摩尔折射率: 84.9761 cm^3
• 极化性: 28.793964 Å^3
• 极化表面积: 130.49 Å^2
• 可自由旋转的化学键: 4
• 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