6-(1-methyl-1H-imidazol-2-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}pyridazin-3-amine

• ChemBase ID: 794725
• Molecular Formular: C16H16F3N7
• Molecular Mass: 363.3403496
• Monoisotopic Mass: 363.14192821
• SMILES: c1(c2nnc(NCCc3nc(C(F)(F)F)cc(n3)C)cc2)n(ccn1)C
• Canonical SMILES: Cc1nc(CCNc2ccc(nn2)c2nccn2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N7/c1-10-9-12(16(17,18)19)23-14(22-10)5-6-20-13-4-3-11(24-25-13)15-21-7-8-26(15)2/h3-4,7-9H,5-6H2,1-2H3,(H,20,25)
• InChIKey: GFFURUWPPCYELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.411562
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.225088
• LogD (pH = 7.4): 2.2275772
• Log P: 2.227609
• Molar Refractivity: 102.533 cm^3
• Polarizability: 32.84622 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -3.16
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5