methyl 2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-3-methylbutanoate

• ChemBase编号: 191458
• 分子式: C9H14N4O4
• 平均质量: 242.23186
• 单一同位素质量: 242.10150495
• SMILES: c1(c(=O)[nH]c(=O)[nH]n1)NC(C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)C(C(C)C)Nc1n[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C9H14N4O4/c1-4(2)5(8(15)17-3)10-6-7(14)11-9(16)13-12-6/h4-5H,1-3H3,(H,10,12)(H2,11,13,14,16)
• InChIKey: YXWXQQLLOWDQTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-3-methylbutanoate
• IUPAC传统名: methyl 2-[(3,5-dioxo-2,4-dihydro-1,2,4-triazin-6-yl)amino]-3-methylbutanoate

登记号

• PubChem SID: 164247368
• PubChem CID: 3760439

理论计算性质

• Acid pKa: 7.649153
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.35720044
• LogD (pH = 7.4): -0.54523265
• Log P: -0.35416067
• 摩尔折射率: 56.0226 cm^3
• 极化性: 21.842745 Å^3
• 极化表面积: 108.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds