5-{4-[2-(2-aminoethyl)quinazolin-4-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 837422
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: c1(nc(nc2c1cccc2)CCN)N1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: NCCc1nc(N2CCN(CC2)c2cn[nH]c(=O)c2)c2c(n1)cccc2
• InChI: InChI=1S/C18H21N7O/c19-6-5-16-21-15-4-2-1-3-14(15)18(22-16)25-9-7-24(8-10-25)13-11-17(26)23-20-12-13/h1-4,11-12H,5-10,19H2,(H,23,26)
• InChIKey: DJWRHGWLPNPDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-(2-aminoethyl)quinazolin-4-yl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{4-[2-(2-aminoethyl)quinazolin-4-yl]piperazin-1-yl}-2H-pyridazin-3-one
• Synonyms: 5-{4-[2-(2-aminoethyl)quinazolin-4-yl]piperazin-1-yl}pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.424831
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8950437
• LogD (pH = 7.4): -0.7465516
• Log P: 1.0151521
• Molar Refractivity: 101.9432 cm^3
• Polarizability: 38.418327 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -3.15