2-[(4-aminoazepan-1-yl)methyl]-5,8-dimethylquinolin-4-ol

• ChemBase ID: 581162
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c12c(c(cc(n1)CN1CCC(N)CCC1)O)c(ccc2C)C
• Canonical SMILES: NC1CCCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C18H25N3O/c1-12-5-6-13(2)18-17(12)16(22)10-15(20-18)11-21-8-3-4-14(19)7-9-21/h5-6,10,14H,3-4,7-9,11,19H2,1-2H3,(H,20,22)
• InChIKey: LECGQFVKSDGIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminoazepan-1-yl)methyl]-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-[(4-aminoazepan-1-yl)methyl]-5,8-dimethylquinolin-4-ol
• Synonyms: 2-[(4-aminoazepan-1-yl)methyl]-5,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.064923
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8064605
• LogD (pH = 7.4): -0.16100048
• Log P: 2.0151374
• Molar Refractivity: 90.0895 cm^3
• Polarizability: 36.341312 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -2.9
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2