1-(4,7-dimethylquinazolin-2-yl)-N-(3-ethoxypropyl)azepan-4-amine

• ChemBase ID: 600210
• Molecular Formular: C21H32N4O
• Molecular Mass: 356.50498
• Monoisotopic Mass: 356.25761166
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NCCCOCC)CCC1
• Canonical SMILES: CCOCCCNC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C21H32N4O/c1-4-26-14-6-11-22-18-7-5-12-25(13-10-18)21-23-17(3)19-9-8-16(2)15-20(19)24-21/h8-9,15,18,22H,4-7,10-14H2,1-3H3
• InChIKey: UZHSMTBQUFTKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,7-dimethylquinazolin-2-yl)-N-(3-ethoxypropyl)azepan-4-amine
• IUPAC Traditional name: 1-(4,7-dimethylquinazolin-2-yl)-N-(3-ethoxypropyl)azepan-4-amine
• Synonyms: 1-(4,7-dimethyl-2-quinazolinyl)-N-(3-ethoxypropyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.011258796
• LogD (pH = 7.4): 0.5291894
• Log P: 3.387597
• Molar Refractivity: 108.2663 cm^3
• Polarizability: 42.48993 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -5.18
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5