2-(2-{[3-(dimethyl-1,2-oxazol-4-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 619541
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1oc(c(c1C)CCCNc1nc(c2cc(C(=O)O)ccn2)ccn1)C
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H19N5O3/c1-11-14(12(2)26-23-11)4-3-7-20-18-21-9-6-15(22-18)16-10-13(17(24)25)5-8-19-16/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)(H,20,21,22)
• InChIKey: HVVRLHWEDIVPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6817381
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.30577525
• LogD (pH = 7.4): -1.1336678
• Log P: 1.8283894
• Molar Refractivity: 97.5054 cm^3
• Polarizability: 36.633434 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: 2.03
• LOG S: -3.51
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 7