N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase ID: 366256
• Molecular Formular: C13H17FN6
• Molecular Mass: 276.3126832
• Monoisotopic Mass: 276.14987279
• SMILES: c1(c2nnc(NC[C@H]3NC[C@H](C3)F)cc2)n(ccn1)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C13H17FN6/c1-20-5-4-15-13(20)11-2-3-12(19-18-11)17-8-10-6-9(14)7-16-10/h2-5,9-10,16H,6-8H2,1H3,(H,17,19)/t9-,10-/m0/s1
• InChIKey: OTTIXNLHMMJHKT-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.841942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7703178
• LogD (pH = 7.4): -1.2134123
• Log P: 0.203421
• Molar Refractivity: 86.4142 cm^3
• Polarizability: 28.248014 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -1.54
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4