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

• ChemBase ID: 457007
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: N1(C(=O)CC(C1)CNc1nc(c2cc(C(=O)O)ccn2)ccn1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H19N5O3/c24-16-7-11(10-23(16)13-1-2-13)9-21-18-20-6-4-14(22-18)15-8-12(17(25)26)3-5-19-15/h3-6,8,11,13H,1-2,7,9-10H2,(H,25,26)(H,20,21,22)
• InChIKey: NHOJBJBFVMLJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6767592
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2492689
• LogD (pH = 7.4): -2.688787
• Log P: 0.29783848
• Molar Refractivity: 94.7596 cm^3
• Polarizability: 36.570587 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: 0.4
• LOG S: -2.12
• Polar Surface Area: 108.31 Å^2
• Rotatable Bonds: 6