5-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 440717
• 分子式: C15H17N5O4
• 平均质量: 331.32658
• 单一同位素质量: 331.12805405
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1Cc2n(nc(c2)C(=O)O)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C15H17N5O4/c1-8(2)12-16-6-10(13(21)17-12)14(22)19-3-4-20-9(7-19)5-11(18-20)15(23)24/h5-6,8H,3-4,7H2,1-2H3,(H,23,24)(H,16,17,21)
• InChIKey: VIUXRJSKFGRZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-(2-isopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1651816
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4045308
• LogD (pH = 7.4): -3.5557997
• Log P: -0.093666635
• 摩尔折射率: 94.5497 cm^3
• 极化性: 31.331957 Å^3
• 极化表面积: 116.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.61
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3