N-ethyl-5,7-dimethyl-6-oxo-4H,4aH,5H,6H,7H-imidazolidino[4,5-e][1,2,4]triazine-4a-carboxamide

• ChemBase编号: 191990
• 分子式: C9H14N6O2
• 平均质量: 238.24646
• 单一同位素质量: 238.11782372
• SMILES: C12(C(=NN=CN2)N(C(=O)N1C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)C12NC=NN=C2N(C(=O)N1C)C
• InChI: InChI=1S/C9H14N6O2/c1-4-10-7(16)9-6(13-12-5-11-9)14(2)8(17)15(9)3/h5H,4H2,1-3H3,(H,10,16)(H,11,12)
• InChIKey: AGJSDQWGIXMIND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5,7-dimethyl-6-oxo-4H,4aH,5H,6H,7H-imidazolidino[4,5-e][1,2,4]triazine-4a-carboxamide
• IUPAC传统名: N-ethyl-5,7-dimethyl-6-oxo-4H-imidazolidino[4,5-e][1,2,4]triazine-4a-carboxamide

登记号

• PubChem SID: 164247900
• PubChem CID: 5156059

理论计算性质

• Acid pKa: 14.696602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.429376
• LogD (pH = 7.4): -1.4293756
• Log P: -1.4293756
• 摩尔折射率: 58.9545 cm^3
• 极化性: 22.149187 Å^3
• 极化表面积: 89.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds