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

• ChemBase ID: 741005
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1nccc(n1)c1nccc(c1)C(=O)O)CCc1ccccn1
• InChI: InChI=1S/C18H17N5O2/c1-23(11-7-14-4-2-3-8-19-14)18-21-10-6-15(22-18)16-12-13(17(24)25)5-9-20-16/h2-6,8-10,12H,7,11H2,1H3,(H,24,25)
• InChIKey: VTUFUDCEMJPCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6447105
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.73118377
• LogD (pH = 7.4): -0.66223454
• Log P: 0.93197024
• Molar Refractivity: 93.2213 cm^3
• Polarizability: 36.206726 Å^3
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.33
• LOG S: -2.33
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 6