N-[(4-ethylphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylazepan-4-amine

• ChemBase ID: 319050
• Molecular Formular: C26H34N4O2S
• Molecular Mass: 466.63876
• Monoisotopic Mass: 466.24024735
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N(Cc2ccc(cc2)CC)C)CCC1
• Canonical SMILES: CCc1ccc(cc1)CN(C1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C26H34N4O2S/c1-5-20-8-10-21(11-9-20)18-29(3)22-7-6-15-30(16-14-22)26-27-19(2)24-13-12-23(33(4,31)32)17-25(24)28-26/h8-13,17,22H,5-7,14-16,18H2,1-4H3
• InChIKey: WHCZYDRRNIZUMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethylphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylazepan-4-amine
• IUPAC Traditional name: N-[(4-ethylphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylazepan-4-amine
• Synonyms: N-(4-ethylbenzyl)-N-methyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.672232
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9748836
• LogD (pH = 7.4): 2.055861
• Log P: 4.410203
• Molar Refractivity: 136.1207 cm^3
• Polarizability: 53.678696 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.74
• LOG S: -4.99
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4