3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase ID: 777949
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c1-14-3-2-4-18(25)23(14)6-5-17(24)19-12-15-11-16(21-13-20-15)22-7-9-26-10-8-22/h2-4,11,13H,5-10,12H2,1H3,(H,19,24)
• InChIKey: PGWITRGYAVISGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-methyl-6-oxopyridin-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• Synonyms: 3-(6-methyl-2-oxo-1(2H)-pyridinyl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.051908
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08420671
• LogD (pH = 7.4): -0.059548084
• Log P: -0.05922424
• Molar Refractivity: 100.8353 cm^3
• Polarizability: 36.665237 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.37
• LOG S: -1.95
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6