6-[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidine-4-carboxylic acid

• ChemBase编号: 544416
• 分子式: C14H15N5O4
• 平均质量: 317.3
• 单一同位素质量: 317.11240399
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(c1cc(C(=O)O)ncn1)C2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)c1ncnc(c1)C(=O)O
• InChI: InChI=1S/C14H15N5O4/c20-13(21)2-1-9-5-10-7-18(3-4-19(10)17-9)12-6-11(14(22)23)15-8-16-12/h5-6,8H,1-4,7H2,(H,20,21)(H,22,23)
• InChIKey: LULDBJJRQSFFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-carboxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidine-4-carboxylic acid
• IUPAC传统名: 6-[2-(2-carboxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidine-4-carboxylic acid
• 别名: 6-[2-(2-carboxyethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-4-pyrimidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8216078
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.8248541
• LogD (pH = 7.4): -5.5721474
• Log P: -0.8926389
• 摩尔折射率: 91.2579 cm^3
• 极化性: 29.348392 Å^3
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.46
• 极化表面积: 121.44 Å^2
• 可自由旋转的化学键: 5