6-[4-(dimethylamino)azepane-1-carbonyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 528301
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: O=c1ccc(n[nH]1)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C13H20N4O2/c1-16(2)10-4-3-8-17(9-7-10)13(19)11-5-6-12(18)15-14-11/h5-6,10H,3-4,7-9H2,1-2H3,(H,15,18)
• InChIKey: HXJXLGQFTPNIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(dimethylamino)azepane-1-carbonyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-[4-(dimethylamino)azepane-1-carbonyl]-2H-pyridazin-3-one
• Synonyms: 6-{[4-(dimethylamino)-1-azepanyl]carbonyl}-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.442304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.586119
• LogD (pH = 7.4): -2.497233
• Log P: -0.7329939
• Molar Refractivity: 73.9436 cm^3
• Polarizability: 27.669247 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.0
• LOG S: -1.58
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2