2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 566402
• Molecular Formular: C14H21N9O2
• Molecular Mass: 347.37564
• Monoisotopic Mass: 347.18182096
• SMILES: n1(c(nnn1)N)CC(=O)N1CC(CN(Cc2c(nccc2)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cn1nnnc1N)Cc1cccnc1N
• InChI: InChI=1S/C14H21N9O2/c15-13-10(2-1-3-17-13)6-21-4-5-22(8-11(24)7-21)12(25)9-23-14(16)18-19-20-23/h1-3,11,24H,4-9H2,(H2,15,17)(H2,16,18,20)
• InChIKey: YSPNZMUIAQAEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• Synonyms: 1-[(2-aminopyridin-3-yl)methyl]-4-[(5-amino-1H-tetrazol-1-yl)acetyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.495871
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -3.597186
• LogD (pH = 7.4): -2.2949052
• Log P: -2.1844544
• Molar Refractivity: 104.8907 cm^3
• Polarizability: 33.83706 Å^3
• Polar Surface Area: 152.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -2.41
• LOG S: -0.98
• Polar Surface Area: 152.31 Å^2
• Rotatable Bonds: 4