N-(2,2-dimethyloxan-4-yl)-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine

• ChemBase ID: 572667
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NC2CC(OCC2)(C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H34N4O/c1-16-7-8-20-17(2)24-22(26-21(20)14-16)27-11-5-6-18(9-12-27)25-19-10-13-28-23(3,4)15-19/h7-8,14,18-19,25H,5-6,9-13,15H2,1-4H3
• InChIKey: RRZOWIFMTAXWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-dimethyloxan-4-yl)-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
• IUPAC Traditional name: N-(2,2-dimethyloxan-4-yl)-1-(4,7-dimethylquinazolin-2-yl)azepan-4-amine
• Synonyms: 1-(4,7-dimethyl-2-quinazolinyl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27484214
• LogD (pH = 7.4): 0.7281904
• Log P: 3.6761427
• Molar Refractivity: 115.1413 cm^3
• Polarizability: 45.444016 Å^3
• Polar Surface Area: 50.28 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: 3.56
• LOG S: -5.62
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 3