N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase ID: 399926
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: Cc1nc2ccc(cc2c(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2)C
• InChI: InChI=1S/C21H21N3O/c1-12-7-8-18-16(9-12)17(10-13(2)23-18)21(25)24-19-11-14-5-3-4-6-15(14)20(19)22/h3-10,19-20H,11,22H2,1-2H3,(H,24,25)/t19-,20-/m0/s1
• InChIKey: CBQJXIKDPBMHHD-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,6-dimethylquinoline-4-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2,6-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.279559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11471066
• LogD (pH = 7.4): 1.6028279
• Log P: 2.9369204
• Molar Refractivity: 98.7995 cm^3
• Polarizability: 39.269028 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -4.13
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2