3-{[4-(methylamino)pyrimidin-2-yl]amino}-N-(2-methylphenyl)propanamide

• ChemBase ID: 753939
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c(nccc1NC)NCCC(=O)Nc1c(C)cccc1
• Canonical SMILES: CNc1ccnc(n1)NCCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C15H19N5O/c1-11-5-3-4-6-12(11)19-14(21)8-10-18-15-17-9-7-13(16-2)20-15/h3-7,9H,8,10H2,1-2H3,(H,19,21)(H2,16,17,18,20)
• InChIKey: LKKOFSQSQXFCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(methylamino)pyrimidin-2-yl]amino}-N-(2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{[4-(methylamino)pyrimidin-2-yl]amino}-N-(2-methylphenyl)propanamide
• Synonyms: 3-{[4-(methylamino)pyrimidin-2-yl]amino}-N-(2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.283241
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6314323
• LogD (pH = 7.4): 1.7051305
• Log P: 1.9312546
• Molar Refractivity: 87.4719 cm^3
• Polarizability: 30.738533 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.29
• LOG S: -3.23
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 6