N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase ID: 626392
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(c2nnc(NCC[C@H]3[C@H]4C=C[C@H](C4)C3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H21N5/c1-22-9-8-19-17(22)15-4-5-16(21-20-15)18-7-6-14-11-12-2-3-13(14)10-12/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H,18,21)/t12-,13+,14-/m1/s1
• InChIKey: QUWCFHJZISCGIB-HZSPNIEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.869797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1413674
• LogD (pH = 7.4): 2.1435578
• Log P: 2.143586
• Molar Refractivity: 101.0864 cm^3
• Polarizability: 33.41177 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -3.81
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5