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

• ChemBase ID: 316994
• Molecular Formular: C15H14N6O2
• Molecular Mass: 310.31066
• Monoisotopic Mass: 310.11782372
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1nc[nH]c1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H14N6O2/c22-14(23)10-1-4-17-13(7-10)12-3-6-19-15(21-12)18-5-2-11-8-16-9-20-11/h1,3-4,6-9H,2,5H2,(H,16,20)(H,22,23)(H,18,19,21)
• InChIKey: JFOPTZVWGIKZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.676274
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.3184611
• LogD (pH = 7.4): -1.0586807
• Log P: -0.2960415
• Molar Refractivity: 84.0982 cm^3
• Polarizability: 32.09311 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.44
• LOG S: -1.84
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 6