N,N-dimethyl-6-(3-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazin-3-amine

• ChemBase ID: 705895
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1c(ccn1CCN1CCOCC1)c1cc(c2nnc(N(C)C)cc2)ccc1
• Canonical SMILES: CN(c1ccc(nn1)c1cccc(c1)c1ccn(n1)CCN1CCOCC1)C
• InChI: InChI=1S/C21H26N6O/c1-25(2)21-7-6-19(22-23-21)17-4-3-5-18(16-17)20-8-9-27(24-20)11-10-26-12-14-28-15-13-26/h3-9,16H,10-15H2,1-2H3
• InChIKey: XRJANJNZTPCRFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-6-(3-{1-[2-(morpholin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazin-3-amine
• IUPAC Traditional name: N,N-dimethyl-6-(3-{1-[2-(morpholin-4-yl)ethyl]pyrazol-3-yl}phenyl)pyridazin-3-amine
• Synonyms: N,N-dimethyl-6-(3-{1-[2-(4-morpholinyl)ethyl]-1H-pyrazol-3-yl}phenyl)-3-pyridazinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2334466
• LogD (pH = 7.4): 2.619847
• Log P: 2.7724602
• Molar Refractivity: 124.0319 cm^3
• Polarizability: 44.571033 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -3.19
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6