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

• ChemBase ID: 526342
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NC(CC)C)CCC1
• Canonical SMILES: CCC(NC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C20H30N4/c1-5-15(3)21-17-7-6-11-24(12-10-17)20-22-16(4)18-9-8-14(2)13-19(18)23-20/h8-9,13,15,17,21H,5-7,10-12H2,1-4H3
• InChIKey: LBAWGNYBAXPYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91127115
• LogD (pH = 7.4): 1.3169777
• Log P: 4.31371
• Molar Refractivity: 101.3002 cm^3
• Polarizability: 39.9878 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.25
• LOG S: -4.97
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3