N-cyclopentyl-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-amine

• ChemBase ID: 576084
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1nnc(NC2CCCC2)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(nn1)NC1CCCC1
• InChI: InChI=1S/C20H25N3O2/c1-24-18-8-6-15-10-14(13-25-19(15)12-18)11-17-7-9-20(23-22-17)21-16-4-2-3-5-16/h6-9,12,14,16H,2-5,10-11,13H2,1H3,(H,21,23)
• InChIKey: XHKMZMKGWKYERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-amine
• IUPAC Traditional name: N-cyclopentyl-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazin-3-amine
• Synonyms: N-cyclopentyl-6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.97339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1609433
• LogD (pH = 7.4): 3.1838174
• Log P: 3.184117
• Molar Refractivity: 100.2657 cm^3
• Polarizability: 37.431946 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.71
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5