2-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-N-(pyridin-3-yl)acetamide

• ChemBase ID: 388435
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: N1(C(CC(=O)Nc2cnccc2)COCC1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCOCC1CC(=O)Nc1cccnc1
• InChI: InChI=1S/C19H26N6O2/c1-2-5-21-19-22-10-15(11-23-19)13-25-7-8-27-14-17(25)9-18(26)24-16-4-3-6-20-12-16/h3-4,6,10-12,17H,2,5,7-9,13-14H2,1H3,(H,24,26)(H,21,22,23)
• InChIKey: BMVKZTZRVAWFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-N-(pyridin-3-yl)acetamide
• Synonyms: 2-(4-{[2-(propylamino)-5-pyrimidinyl]methyl}-3-morpholinyl)-N-3-pyridinylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.659871
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.18777983
• LogD (pH = 7.4): 0.7791328
• Log P: 0.79491884
• Molar Refractivity: 106.3265 cm^3
• Polarizability: 39.486225 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.53
• LOG S: -2.35
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 8