4-[(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)amino]pyrimidine-5-carboxylic acid

• ChemBase ID: 410654
• Molecular Formular: C14H14N6O2
• Molecular Mass: 298.29996
• Monoisotopic Mass: 298.11782372
• SMILES: c12nc(cn1cccn2)C(Nc1c(C(=O)O)cncn1)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)Nc1ncncc1C(=O)O
• InChI: InChI=1S/C14H14N6O2/c1-2-10(11-7-20-5-3-4-16-14(20)19-11)18-12-9(13(21)22)6-15-8-17-12/h3-8,10H,2H2,1H3,(H,21,22)(H,15,17,18)
• InChIKey: WNQPZKWUTLHYPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)amino]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-[(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)amino]pyrimidine-5-carboxylic acid
• Synonyms: 4-[(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)amino]pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.332503
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.24191254
• LogD (pH = 7.4): -1.7465954
• Log P: 0.023599137
• Molar Refractivity: 82.3257 cm^3
• Polarizability: 29.268898 Å^3
• Polar Surface Area: 105.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.56
• LOG S: -2.67
• Polar Surface Area: 105.3 Å^2
• Rotatable Bonds: 5