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

• ChemBase ID: 839105
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H18N4O3/c1-26-17-5-3-2-4-13(17)6-10-21-19-22-11-8-15(23-19)16-12-14(18(24)25)7-9-20-16/h2-5,7-9,11-12H,6,10H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: WPIWQHUXLWIWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.676766
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0081351
• LogD (pH = 7.4): -0.43138307
• Log P: 2.555239
• Molar Refractivity: 98.1844 cm^3
• Polarizability: 37.782288 Å^3
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.74
• LOG S: -4.09
• Polar Surface Area: 97.23 Å^2
• Rotatable Bonds: 7