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

• ChemBase ID: 652086
• Molecular Formular: C21H30N4
• Molecular Mass: 338.4897
• Monoisotopic Mass: 338.24704698
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NC2CCCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc(nc2C)N1CCCC(CC1)NC1CCCC1
• InChI: InChI=1S/C21H30N4/c1-15-9-10-19-16(2)22-21(24-20(19)14-15)25-12-5-8-18(11-13-25)23-17-6-3-4-7-17/h9-10,14,17-18,23H,3-8,11-13H2,1-2H3
• InChIKey: NWQDTIHXYJQQLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96966827
• LogD (pH = 7.4): 1.3573062
• Log P: 4.3725066
• Molar Refractivity: 104.022 cm^3
• Polarizability: 41.093536 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.36
• LOG S: -5.27
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3