1-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 347414
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1(c(=O)cccc1)CCC(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)CCn1ccccc1=O
• InChI: InChI=1S/C18H22N4O3/c1-13-19-15(12-16(23)20-13)14-5-9-22(10-6-14)18(25)7-11-21-8-3-2-4-17(21)24/h2-4,8,12,14H,5-7,9-11H2,1H3,(H,19,20,23)
• InChIKey: WSHLNMBLGILZPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}pyridin-2-one
• Synonyms: 1-{3-[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-3-oxopropyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1978877
• LogD (pH = 7.4): 1.1978889
• Log P: 1.1978996
• Molar Refractivity: 95.3124 cm^3
• Polarizability: 35.359413 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.89
• LOG S: -2.25
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4