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

• ChemBase ID: 705164
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(c1nccc(n1)c1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C19H18N4O2/c1-13-3-5-14(6-4-13)12-23(2)19-21-10-8-16(22-19)17-11-15(18(24)25)7-9-20-17/h3-11H,12H2,1-2H3,(H,24,25)
• InChIKey: DASCOSPKCJOFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -4.94
• Polar Surface Area: 79.21 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.6458373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0255604
• LogD (pH = 7.4): 0.58607215
• Log P: 3.6502686
• Molar Refractivity: 96.2422 cm^3
• Polarizability: 37.10549 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5