2-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 646213
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCC1OCCC1
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)NCC1CCCO1
• InChI: InChI=1S/C15H16N4O3/c20-14(21)10-3-5-16-13(8-10)12-4-6-17-15(19-12)18-9-11-2-1-7-22-11/h3-6,8,11H,1-2,7,9H2,(H,20,21)(H,17,18,19)
• InChIKey: HREHQMNMPOJPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6726952
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.42877573
• LogD (pH = 7.4): -1.86829
• Log P: 1.127984
• Molar Refractivity: 80.6083 cm^3
• Polarizability: 31.24967 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.63
• LOG S: -1.93
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 5