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

• ChemBase ID: 530004
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(CN(c2nc(c3cc(C(=O)O)ccn3)ccn2)C)c(onc1C)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H17N5O3/c1-10-13(11(2)25-21-10)9-22(3)17-19-7-5-14(20-17)15-8-12(16(23)24)4-6-18-15/h4-8H,9H2,1-3H3,(H,23,24)
• InChIKey: JSSYFOOTAJNSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 92.3842 cm^3
• Polarizability: 34.870125 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6479518
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.20756601
• LogD (pH = 7.4): -1.2318798
• Log P: 1.820034

供应商提供(Chembridge)

• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: 2.19
• LOG S: -3.54