2-(2-{[2-(5-methylfuran-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 576266
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H16N4O3/c1-11-2-3-13(24-11)5-8-19-17-20-9-6-14(21-17)15-10-12(16(22)23)4-7-18-15/h2-4,6-7,9-10H,5,8H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: IXXJVYXPFYOFLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(5-methylfuran-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{[2-(5-methylfuran-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-(2-{[2-(5-methyl-2-furyl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6759515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.19690472
• LogD (pH = 7.4): -1.2426122
• Log P: 1.7446853
• Molar Refractivity: 89.3722 cm^3
• Polarizability: 33.903996 Å^3
• Polar Surface Area: 101.14 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: 2.44
• LOG S: -3.65
• Polar Surface Area: 101.14 Å^2
• Rotatable Bonds: 6