2-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 852201
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(c(nccc1)CN(Cc1cnc(nc1)NC)C)C(=O)O
• Canonical SMILES: CNc1ncc(cn1)CN(Cc1ncccc1C(=O)O)C
• InChI: InChI=1S/C14H17N5O2/c1-15-14-17-6-10(7-18-14)8-19(2)9-12-11(13(20)21)4-3-5-16-12/h3-7H,8-9H2,1-2H3,(H,20,21)(H,15,17,18)
• InChIKey: ORRIJQQCAFFDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-[(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)methyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2561398
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.1152372
• LogD (pH = 7.4): -2.8053548
• Log P: -2.0941126
• Molar Refractivity: 80.5945 cm^3
• Polarizability: 29.611471 Å^3
• Polar Surface Area: 91.24 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: 0.46
• LOG S: -1.69
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 6