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

• ChemBase ID: 583263
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H22N4O3/c1-13-4-2-6-18(25)22(13)9-7-17(24)21-8-3-5-14(11-21)15-10-16(23)20-12-19-15/h2,4,6,10,12,14H,3,5,7-9,11H2,1H3,(H,19,20,23)
• InChIKey: QYELSEPFZDXOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• Synonyms: 1-{3-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7223751
• LogD (pH = 7.4): 0.7223574
• Log P: 0.7223779
• Molar Refractivity: 96.3531 cm^3
• Polarizability: 35.433495 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: -0.56
• LOG S: -2.53
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 4