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

• ChemBase ID: 397951
• Molecular Formular: C19H18ClN5
• Molecular Mass: 351.83272
• Monoisotopic Mass: 351.12507328
• SMILES: N1(c2c(CNc3nnc(Cl)cc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc(nn1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H18ClN5/c20-17-7-8-18(24-23-17)22-12-15-6-3-10-21-19(15)25-11-9-14-4-1-2-5-16(14)13-25/h1-8,10H,9,11-13H2,(H,22,24)
• InChIKey: RQXYMWPZEKAWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9782586
• LogD (pH = 7.4): 3.6191673
• Log P: 3.6409247
• Molar Refractivity: 105.2578 cm^3
• Polarizability: 37.599937 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.1375

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.23
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 4