2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 554737
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1nc2CCCc2cc1C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c22-20(27)18-11-16-7-4-8-19(16)23-21(18)25-10-9-24(13-17(26)14-25)12-15-5-2-1-3-6-15/h1-3,5-6,11,17,26H,4,7-10,12-14H2,(H2,22,27)
• InChIKey: MHWOJSRECRTYMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.920756
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.63976765
• LogD (pH = 7.4): 1.2084488
• Log P: 2.1315744
• Molar Refractivity: 106.8042 cm^3
• Polarizability: 40.102592 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4