potassium 5-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

• ChemBase编号: 255867
• 分子式: C7H5KN4O2
• 平均质量: 216.2385
• 单一同位素质量: 216.0049571
• SMILES: n12c(c(cnc1nnc2)C(=O)[O-])C.[K+]
• Canonical SMILES: [O-]C(=O)c1cnc2n(c1C)cnn2.[K+]
• InChI: InChI=1S/C7H6N4O2.K/c1-4-5(6(12)13)2-8-7-10-9-3-11(4)7;/h2-3H,1H3,(H,12,13);/q;+1/p-1
• InChIKey: QMYPIAMICRAMQO-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 5-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• IUPAC传统名: potassium 5-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• 别名: potassium 5-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD09040635
• PubChem SID: 164311777
• PubChem CID: 23662658

理论计算性质

• Acid pKa: 3.4870083
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3104095
• LogD (pH = 7.4): -4.6782975
• Log P: -1.4521527
• 摩尔折射率: 58.2488 cm^3
• 极化性: 15.672486 Å^3
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -4.688

产品相关信息

• 纯度: 95%