2-(4-{imidazo[1,2-a]pyrimidine-2-carbonyl}morpholin-3-yl)-N-(pyridin-3-yl)acetamide

• ChemBase ID: 568414
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C(CC(=O)Nc2cnccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1nc2n(c1)cccn2)Nc1cccnc1
• InChI: InChI=1S/C18H18N6O3/c25-16(21-13-3-1-4-19-10-13)9-14-12-27-8-7-24(14)17(26)15-11-23-6-2-5-20-18(23)22-15/h1-6,10-11,14H,7-9,12H2,(H,21,25)
• InChIKey: UOXPJFAPXMQWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{imidazo[1,2-a]pyrimidine-2-carbonyl}morpholin-3-yl)-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-(4-{imidazo[1,2-a]pyrimidine-2-carbonyl}morpholin-3-yl)-N-(pyridin-3-yl)acetamide
• Synonyms: 2-[4-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-3-morpholinyl]-N-3-pyridinylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.65962
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7645807
• LogD (pH = 7.4): -0.73634756
• Log P: -0.7359702
• Molar Refractivity: 98.9385 cm^3
• Polarizability: 36.23233 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.27
• LOG S: -2.1
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 4