2-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 357293
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C18H23N5O3/c1-11-7-17(25)23(21-12(11)2)10-18(26)22-6-4-5-14(9-22)15-8-16(24)20-13(3)19-15/h7-8,14H,4-6,9-10H2,1-3H3,(H,19,20,24)
• InChIKey: NZOQUSWILFKTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-{2-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• Synonyms: 2-{2-[3-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997044
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0992913
• LogD (pH = 7.4): 1.0992918
• Log P: 1.0993026
• Molar Refractivity: 97.2082 cm^3
• Polarizability: 36.349594 Å^3
• Polar Surface Area: 98.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.27
• LOG S: -2.03
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 3