2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 569076
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H21N5O2/c1-12-6-4-7-13(2)17(12)27-19-15(8-5-9-22-19)10-23-18(26)16-11-24-20(21)25-14(16)3/h4-9,11H,10H2,1-3H3,(H,23,26)(H2,21,24,25)
• InChIKey: WRJZWYKPGWIXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971779
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7315526
• LogD (pH = 7.4): 2.7336433
• Log P: 2.7336702
• Molar Refractivity: 105.0277 cm^3
• Polarizability: 38.679207 Å^3
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -4.07
• Polar Surface Area: 103.02 Å^2
• Rotatable Bonds: 5