3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-N-phenylpropanamide

• ChemBase ID: 670048
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c(c(c(nc1N)C)C)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C15H19N5O/c1-10-11(2)18-15(16)20-14(10)17-9-8-13(21)19-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,19,21)(H3,16,17,18,20)
• InChIKey: OFOQCCZVIJUASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-N-phenylpropanamide
• IUPAC Traditional name: 3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]-N-phenylpropanamide
• Synonyms: N~3~-(2-amino-5,6-dimethylpyrimidin-4-yl)-N~1~-phenyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.142727
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.0512915
• LogD (pH = 7.4): 1.1546043
• Log P: 1.7609206
• Molar Refractivity: 86.57 cm^3
• Polarizability: 30.661367 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.44
• LOG S: -2.44
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 5