5-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 628348
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(C(=O)N2CC(c3cc(N4CCOCC4)ncn3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H23N5O3/c25-18-4-3-14(11-20-18)19(26)24-5-1-2-15(12-24)16-10-17(22-13-21-16)23-6-8-27-9-7-23/h3-4,10-11,13,15H,1-2,5-9,12H2,(H,20,25)
• InChIKey: YKNHVSSBEQJZBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{3-[6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 5-({3-[6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.16121742
• LogD (pH = 7.4): 0.20889828
• Log P: 0.20979567
• Molar Refractivity: 102.3747 cm^3
• Polarizability: 37.782265 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.52
• LOG S: -1.91
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 3