N-(6-chloropyridazin-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 644292
• Molecular Formular: C18H16ClN5
• Molecular Mass: 337.80614
• Monoisotopic Mass: 337.10942322
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1Nc1nnc(Cl)cc1
• Canonical SMILES: Clc1ccc(nn1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C18H16ClN5/c19-16-9-10-17(24-23-16)21-14-7-4-8-15-13(14)11-20-18(22-15)12-5-2-1-3-6-12/h1-3,5-6,9-11,14H,4,7-8H2,(H,21,24)
• InChIKey: GAAWPSIJJXQLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloropyridazin-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-(6-chloropyridazin-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: N-(6-chloropyridazin-3-yl)-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.397736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6573398
• LogD (pH = 7.4): 3.657814
• Log P: 3.65782
• Molar Refractivity: 108.5838 cm^3
• Polarizability: 36.25157 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -4.72
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 3