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

• ChemBase ID: 849385
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(NC(C)C)CCC1
• Canonical SMILES: CC(NC1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)C)C
• InChI: InChI=1S/C19H28N4/c1-13(2)20-16-6-5-10-23(11-9-16)19-21-15(4)17-8-7-14(3)12-18(17)22-19/h7-8,12-13,16,20H,5-6,9-11H2,1-4H3
• InChIKey: HENWDQIZNIYIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39046073
• LogD (pH = 7.4): 0.8659118
• Log P: 3.7911878
• Molar Refractivity: 96.7762 cm^3
• Polarizability: 38.141113 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: 3.73
• LOG S: -4.77
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2