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

• ChemBase ID: 705362
• Molecular Formular: C20H16N6O2
• Molecular Mass: 372.38004
• Monoisotopic Mass: 372.13347378
• SMILES: n1(c2c(CNc3nc(c4cc(C(=O)O)ccn4)ccn3)cccc2)cncc1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C20H16N6O2/c27-19(28)14-5-7-22-17(11-14)16-6-8-23-20(25-16)24-12-15-3-1-2-4-18(15)26-10-9-21-13-26/h1-11,13H,12H2,(H,27,28)(H,23,24,25)
• InChIKey: SXMAPNDGBAULTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6681457
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6864324
• LogD (pH = 7.4): 0.7252207
• Log P: 1.7238094
• Molar Refractivity: 114.9146 cm^3
• Polarizability: 40.583412 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.17
• LOG S: -3.77
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6