6-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyridazin-3-amine

• ChemBase ID: 458497
• Molecular Formular: C20H21N5
• Molecular Mass: 331.41424
• Monoisotopic Mass: 331.1796957
• SMILES: N1(c2c(CNc3nnc(cc3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(nn1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21N5/c1-15-8-9-19(24-23-15)22-13-17-7-4-11-21-20(17)25-12-10-16-5-2-3-6-18(16)14-25/h2-9,11H,10,12-14H2,1H3,(H,22,24)
• InChIKey: YWSKCOKAEKHUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyridazin-3-amine
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-6-methylpyridazin-3-amine
• Synonyms: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-6-methylpyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.962074
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2532482
• LogD (pH = 7.4): 2.9258947
• Log P: 2.948073
• Molar Refractivity: 103.9832 cm^3
• Polarizability: 37.43587 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.58
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4