3-{[2-(methylamino)pyrimidin-5-yl]formamido}-N-phenylpropanamide

• ChemBase ID: 637516
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c1(C(=O)NCCC(=O)Nc2ccccc2)cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C15H17N5O2/c1-16-15-18-9-11(10-19-15)14(22)17-8-7-13(21)20-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,17,22)(H,20,21)(H,16,18,19)
• InChIKey: BKQZDQAQYLSZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(methylamino)pyrimidin-5-yl]formamido}-N-phenylpropanamide
• IUPAC Traditional name: 3-{[2-(methylamino)pyrimidin-5-yl]formamido}-N-phenylpropanamide
• Synonyms: N-(3-anilino-3-oxopropyl)-2-(methylamino)pyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.584466
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.42481717
• LogD (pH = 7.4): 0.42491242
• Log P: 0.4249139
• Molar Refractivity: 85.8985 cm^3
• Polarizability: 30.700745 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.03
• LOG S: -2.72
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6