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

• ChemBase ID: 611703
• Molecular Formular: C17H21N3
• Molecular Mass: 267.36874
• Monoisotopic Mass: 267.17354769
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(C)C
• Canonical SMILES: CC(NC1CCCc2c1cnc(n2)c1ccccc1)C
• InChI: InChI=1S/C17H21N3/c1-12(2)19-15-9-6-10-16-14(15)11-18-17(20-16)13-7-4-3-5-8-13/h3-5,7-8,11-12,15,19H,6,9-10H2,1-2H3
• InChIKey: MUPNKNIFCPFHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-N-(propan-2-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-isopropyl-2-phenyl-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: N-isopropyl-2-phenyl-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3091348
• LogD (pH = 7.4): 1.6407737
• Log P: 3.5450938
• Molar Refractivity: 92.3068 cm^3
• Polarizability: 32.476852 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -3.47
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2