2-[2-(cyanoamino)-4-hydroxypyrimidin-5-yl]acetic acid

• ChemBase编号: 121176
• 分子式: C7H6N4O3
• 平均质量: 194.14754
• 单一同位素质量: 194.04399007
• SMILES: n1c(c(CC(=O)O)cnc1NC#N)O
• Canonical SMILES: N#CNc1ncc(c(n1)O)CC(=O)O
• InChI: InChI=1S/C7H6N4O3/c8-3-10-7-9-2-4(1-5(12)13)6(14)11-7/h2H,1H2,(H,12,13)(H2,9,10,11,14)
• InChIKey: DFDMHGIDWFXGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(cyanoamino)-4-hydroxypyrimidin-5-yl]acetic acid
• IUPAC传统名: [2-(cyanoamino)-4-hydroxypyrimidin-5-yl]acetic acid
• 别名: 2-(2-cyanamido-4-hydroxypyrimidin-5-yl)acetic acid

登记号

• PubChem SID: 162215529
• PubChem CID: 60176288

理论计算性质

• Acid pKa: 2.3370204
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.897479
• LogD (pH = 7.4): -3.4068787
• Log P: 0.1104566
• 摩尔折射率: 47.423 cm^3
• 极化性: 16.398191 Å^3
• 极化表面积: 119.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true