5-(dimethylamino)-2-[2-(6-methyl-2-phenyl-1,2-diazinan-1-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 525535
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C(=O)(N1N(c2ccccc2)CCCC1C)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: CC1CCCN(N1C(=O)Cn1ncc(cc1=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-15-8-7-11-23(16-9-5-4-6-10-16)24(15)19(26)14-22-18(25)12-17(13-20-22)21(2)3/h4-6,9-10,12-13,15H,7-8,11,14H2,1-3H3
• InChIKey: OYPLDXSKUUNREK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-2-[2-(6-methyl-2-phenyl-1,2-diazinan-1-yl)-2-oxoethyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(dimethylamino)-2-[2-(6-methyl-2-phenyl-1,2-diazinan-1-yl)-2-oxoethyl]pyridazin-3-one
• Synonyms: 5-(dimethylamino)-2-[2-(6-methyl-2-phenyltetrahydro-1(2H)-pyridazinyl)-2-oxoethyl]-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7246275
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4679939
• LogD (pH = 7.4): 1.4685279
• Log P: 1.468535
• Molar Refractivity: 112.801 cm^3
• Polarizability: 37.995125 Å^3
• Polar Surface Area: 59.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.29
• LOG S: -2.89
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4