6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-4-amine

• ChemBase ID: 425086
• Molecular Formular: C17H16N4
• Molecular Mass: 276.33574
• Monoisotopic Mass: 276.13749653
• SMILES: c12cc(c3c4c(CNCC4)ccc3)ccc2ncnc1N
• Canonical SMILES: Nc1ncnc2c1cc(cc2)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H16N4/c18-17-15-8-11(4-5-16(15)20-10-21-17)13-3-1-2-12-9-19-7-6-14(12)13/h1-5,8,10,19H,6-7,9H2,(H2,18,20,21)
• InChIKey: BRLJJAGWTAJWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-4-amine
• IUPAC Traditional name: 6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-4-amine
• Synonyms: 6-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.82476014
• LogD (pH = 7.4): 0.4173324
• Log P: 2.4360569
• Molar Refractivity: 85.5082 cm^3
• Polarizability: 34.507973 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -1.8
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 1