2-{2-[(1H-imidazol-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 335568
• Molecular Formular: C14H12N6O2
• Molecular Mass: 296.28408
• Monoisotopic Mass: 296.10217365
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCc1ncc[nH]1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1ncc[nH]1
• InChI: InChI=1S/C14H12N6O2/c21-13(22)9-1-3-15-11(7-9)10-2-4-18-14(20-10)19-8-12-16-5-6-17-12/h1-7H,8H2,(H,16,17)(H,21,22)(H,18,19,20)
• InChIKey: GJEVDTIFTINRNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1H-imidazol-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(1H-imidazol-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(1H-imidazol-2-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.662471
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.6181517
• LogD (pH = 7.4): -1.7214422
• Log P: -0.56297827
• Molar Refractivity: 79.248 cm^3
• Polarizability: 30.329609 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.18
• LOG S: -2.83
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 5