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

• ChemBase ID: 483605
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NCCOC)CCC1
• Canonical SMILES: COCCNC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C19H28N4O/c1-14-6-7-17-15(2)21-19(22-18(17)13-14)23-10-4-5-16(8-11-23)20-9-12-24-3/h6-7,13,16,20H,4-5,8-12H2,1-3H3
• InChIKey: IYERHSQSMWVFSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40404013
• LogD (pH = 7.4): 0.5717299
• Log P: 2.9708292
• Molar Refractivity: 98.6523 cm^3
• Polarizability: 38.798573 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: 3.04
• LOG S: -4.06
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4