N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-6-(2-methoxyphenyl)pyridazin-3-amine

• ChemBase ID: 590592
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)C2CC2)CC(CNc2nnc(c3c(OC)cccc3)cc2)CCC1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-27-19-7-3-2-6-17(19)18-10-11-20(24-23-18)22-13-15-5-4-12-25(14-15)21(26)16-8-9-16/h2-3,6-7,10-11,15-16H,4-5,8-9,12-14H2,1H3,(H,22,24)
• InChIKey: RKJYYRUKPOTGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-6-(2-methoxyphenyl)pyridazin-3-amine
• IUPAC Traditional name: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-6-(2-methoxyphenyl)pyridazin-3-amine
• Synonyms: N-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-6-(2-methoxyphenyl)pyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.975887
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.249496
• LogD (pH = 7.4): 2.2540395
• Log P: 2.2540977
• Molar Refractivity: 107.3398 cm^3
• Polarizability: 41.321 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.65
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6