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

• ChemBase ID: 533900
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NC(COC)C)CCC1
• Canonical SMILES: COCC(NC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C20H30N4O/c1-14-7-8-18-16(3)22-20(23-19(18)12-14)24-10-5-6-17(9-11-24)21-15(2)13-25-4/h7-8,12,15,17,21H,5-6,9-11,13H2,1-4H3
• InChIKey: OPBZMSAJCCLKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,7-dimethylquinazolin-2-yl)-N-(1-methoxypropan-2-yl)azepan-4-amine
• IUPAC Traditional name: 1-(4,7-dimethylquinazolin-2-yl)-N-(1-methoxypropan-2-yl)azepan-4-amine
• Synonyms: 1-(4,7-dimethyl-2-quinazolinyl)-N-(2-methoxy-1-methylethyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.006865416
• LogD (pH = 7.4): 0.9140109
• Log P: 3.3874044
• Molar Refractivity: 103.0711 cm^3
• Polarizability: 40.64419 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.35
• LOG S: -4.59
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4