2-{2-[(5-oxo-1-propylpyrrolidin-3-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid

• ChemBase ID: 641731
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: C1(=O)N(CC(C1)Nc1nc(c2cc(C(=O)O)ccn2)ccn1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H19N5O3/c1-2-7-22-10-12(9-15(22)23)20-17-19-6-4-13(21-17)14-8-11(16(24)25)3-5-18-14/h3-6,8,12H,2,7,9-10H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: QVCYAFQUXQFJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(5-oxo-1-propylpyrrolidin-3-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{2-[(5-oxo-1-propylpyrrolidin-3-yl)amino]pyrimidin-4-yl}pyridine-4-carboxylic acid
• Synonyms: 2-{2-[(5-oxo-1-propylpyrrolidin-3-yl)amino]pyrimidin-4-yl}isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.66816
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.72442734
• LogD (pH = 7.4): -2.163937
• Log P: 0.84327173
• Molar Refractivity: 91.727 cm^3
• Polarizability: 35.455112 Å^3
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.92
• LOG S: -2.48
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 6