2-[2-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid

• ChemBase ID: 453287
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1oc(cc1CNc1nc(c2cc(C(=O)O)ccn2)ccn1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C18H19N5O3/c1-11(2)7-14-9-13(23-26-14)10-21-18-20-6-4-15(22-18)16-8-12(17(24)25)3-5-19-16/h3-6,8-9,11H,7,10H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: OATODQMZNQQSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[2-({[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}amino)pyrimidin-4-yl]pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[(5-isobutylisoxazol-3-yl)methyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6655052
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7767306
• LogD (pH = 7.4): -0.66277534
• Log P: 2.3494647
• Molar Refractivity: 96.7093 cm^3
• Polarizability: 36.78467 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.14
• LOG S: -3.6
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 7