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

• ChemBase ID: 848818
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H19N5O2/c1-3-13-4-5-15(22-11-13)12-24(2)19-21-9-7-16(23-19)17-10-14(18(25)26)6-8-20-17/h4-11H,3,12H2,1-2H3,(H,25,26)
• InChIKey: ILJPCLVCZUEOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6022897
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3661338
• LogD (pH = 7.4): -0.075887024
• Log P: 2.1043382
• Molar Refractivity: 98.1641 cm^3
• Polarizability: 38.04472 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: 2.91
• LOG S: -2.93
• Polar Surface Area: 92.1 Å^2
• Rotatable Bonds: 6