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

• ChemBase编号: 192360
• 分子式: C10H16N6O2
• 平均质量: 252.27304
• 单一同位素质量: 252.13347378
• SMILES: C12(C(=NN=CN2)N(C(=O)N1C)C)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)C12NC=NN=C2N(C(=O)N1C)C
• InChI: InChI=1S/C10H16N6O2/c1-4-5-11-8(17)10-7(14-13-6-12-10)15(2)9(18)16(10)3/h6H,4-5H2,1-3H3,(H,11,17)(H,12,13)
• InChIKey: RCEGWYIUBFKASL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248270
• PubChem CID: 2917735

理论计算性质

• Acid pKa: 14.763519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90685374
• LogD (pH = 7.4): -0.90685326
• Log P: -0.90685326
• 摩尔折射率: 63.4785 cm^3
• 极化性: 23.968027 Å^3
• 极化表面积: 89.4 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

• 分类: Derivatives & analogs of Natural Compounds