2-(2-{[(3-phenyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 734943
• Molecular Formular: C20H16N6O2
• Molecular Mass: 372.38004
• Monoisotopic Mass: 372.13347378
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H16N6O2/c27-19(28)14-6-8-21-17(10-14)16-7-9-22-20(25-16)23-11-15-12-24-26-18(15)13-4-2-1-3-5-13/h1-10,12H,11H2,(H,24,26)(H,27,28)(H,22,23,25)
• InChIKey: MJCOBCNVLBBDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(3-phenyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[(3-phenyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[(3-phenyl-1H-pyrazol-4-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6763513
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.2142428
• LogD (pH = 7.4): -0.22517101
• Log P: 2.7462265
• Molar Refractivity: 105.4178 cm^3
• Polarizability: 41.258636 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: 2.41
• LOG S: -3.97
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 6