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

• ChemBase ID: 788217
• Molecular Formular: C17H19N5O4
• Molecular Mass: 357.36386
• Monoisotopic Mass: 357.14370411
• SMILES: C1(=O)N(CC(C1)Nc1nc(c2cc(C(=O)O)ccn2)ccn1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H19N5O4/c1-26-7-6-22-10-12(9-15(22)23)20-17-19-5-3-13(21-17)14-8-11(16(24)25)2-4-18-14/h2-5,8,12H,6-7,9-10H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: XIXTWKQDIRYNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.668159
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.6507332
• LogD (pH = 7.4): -3.090243
• Log P: -0.08302973
• Molar Refractivity: 93.4979 cm^3
• Polarizability: 36.17443 Å^3
• Polar Surface Area: 117.54 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: -0.14
• LOG S: -3.0
• Polar Surface Area: 117.54 Å^2
• Rotatable Bonds: 7