1-(4,7-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propan-2-yl]azepan-4-amine

• ChemBase ID: 492536
• Molecular Formular: C23H30N4S
• Molecular Mass: 394.5761
• Monoisotopic Mass: 394.21911798
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NC(Cc2sccc2)C)CCC1
• Canonical SMILES: CC(Cc1cccs1)NC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C23H30N4S/c1-16-8-9-21-18(3)25-23(26-22(21)14-16)27-11-4-6-19(10-12-27)24-17(2)15-20-7-5-13-28-20/h5,7-9,13-14,17,19,24H,4,6,10-12,15H2,1-3H3
• InChIKey: GGZUUGUHAVXRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,7-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propan-2-yl]azepan-4-amine
• IUPAC Traditional name: 1-(4,7-dimethylquinazolin-2-yl)-N-[1-(thiophen-2-yl)propan-2-yl]azepan-4-amine
• Synonyms: 1-(4,7-dimethyl-2-quinazolinyl)-N-[1-methyl-2-(2-thienyl)ethyl]-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9663225
• LogD (pH = 7.4): 2.637847
• Log P: 5.3603954
• Molar Refractivity: 118.3955 cm^3
• Polarizability: 46.277084 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.94
• LOG S: -6.15
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5