4-{[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}pyrimidine-5-carboxylic acid

• ChemBase ID: 835763
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: c1(c(ncnc1)NCCCn1c(ncc1)CC)C(=O)O
• Canonical SMILES: CCc1nccn1CCCNc1ncncc1C(=O)O
• InChI: InChI=1S/C13H17N5O2/c1-2-11-15-5-7-18(11)6-3-4-16-12-10(13(19)20)8-14-9-17-12/h5,7-9H,2-4,6H2,1H3,(H,19,20)(H,14,16,17)
• InChIKey: ZXGSXXGQAGHNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-{[3-(2-ethylimidazol-1-yl)propyl]amino}pyrimidine-5-carboxylic acid
• Synonyms: 4-{[3-(2-ethyl-1H-imidazol-1-yl)propyl]amino}pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5302699
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3481698
• LogD (pH = 7.4): -0.47425625
• Log P: -0.2105758
• Molar Refractivity: 76.3593 cm^3
• Polarizability: 27.521603 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -3.14
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7