4-({[1-(4,7-dimethylquinazolin-2-yl)azepan-4-yl]amino}methyl)hepta-1,6-dien-4-ol

• ChemBase ID: 583952
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NCC(O)(CC=C)CC=C)CCC1
• Canonical SMILES: C=CCC(CNC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)(CC=C)O
• InChI: InChI=1S/C24H34N4O/c1-5-12-24(29,13-6-2)17-25-20-8-7-14-28(15-11-20)23-26-19(4)21-10-9-18(3)16-22(21)27-23/h5-6,9-10,16,20,25,29H,1-2,7-8,11-15,17H2,3-4H3
• InChIKey: SYGWWNZUNBHFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[1-(4,7-dimethylquinazolin-2-yl)azepan-4-yl]amino}methyl)hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-({[1-(4,7-dimethylquinazolin-2-yl)azepan-4-yl]amino}methyl)hepta-1,6-dien-4-ol
• Synonyms: 4-({[1-(4,7-dimethyl-2-quinazolinyl)-4-azepanyl]amino}methyl)-1,6-heptadien-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95434844
• LogD (pH = 7.4): 1.5586637
• Log P: 4.351061
• Molar Refractivity: 121.2963 cm^3
• Polarizability: 47.482662 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.27
• LOG S: -5.47
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 8