3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide

• ChemBase ID: 547287
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCNc1nccc(c1)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCNc1nccc(c1)C
• InChI: InChI=1S/C17H23N5O2/c1-12-4-6-18-15(10-12)19-7-8-20-16(23)5-9-22-14(3)11-13(2)21-17(22)24/h4,6,10-11H,5,7-9H2,1-3H3,(H,18,19)(H,20,23)
• InChIKey: JYHBPJJONNEUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.568437
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0250124
• LogD (pH = 7.4): 0.037843946
• Log P: 0.33185244
• Molar Refractivity: 95.2546 cm^3
• Polarizability: 34.781403 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.29
• LOG S: -2.7
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7