N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 365875
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)N(Cc1cnc(Cl)cc1)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N(Cc1ccc(nc1)Cl)C
• InChI: InChI=1S/C18H17ClN4O2/c1-11(16-13-5-3-4-6-14(13)17(24)22-21-16)18(25)23(2)10-12-7-8-15(19)20-9-12/h3-9,11H,10H2,1-2H3,(H,22,24)
• InChIKey: UWIXMPHOAYCQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-[(6-chloropyridin-3-yl)methyl]-N-methyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.043337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.241671
• LogD (pH = 7.4): 2.2415934
• Log P: 2.2416809
• Molar Refractivity: 96.8523 cm^3
• Polarizability: 36.05798 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.9
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4