1-[(2-aminopyridin-3-yl)methyl]-4-(9H-purin-6-yl)-1,4-diazepan-6-ol

• ChemBase ID: 422732
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c12c(N3CC(CN(Cc4c(nccc4)N)CC3)O)ncnc1[nH]cn2
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1nc[nH]2)Cc1cccnc1N
• InChI: InChI=1S/C16H20N8O/c17-14-11(2-1-3-18-14)6-23-4-5-24(8-12(25)7-23)16-13-15(20-9-19-13)21-10-22-16/h1-3,9-10,12,25H,4-8H2,(H2,17,18)(H,19,20,21,22)
• InChIKey: HQUHZHQSEKCDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminopyridin-3-yl)methyl]-4-(9H-purin-6-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(2-aminopyridin-3-yl)methyl]-4-(9H-purin-6-yl)-1,4-diazepan-6-ol
• Synonyms: 1-[(2-aminopyridin-3-yl)methyl]-4-(9H-purin-6-yl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847152
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.2991204
• LogD (pH = 7.4): -0.55791336
• Log P: -0.10492601
• Molar Refractivity: 95.8097 cm^3
• Polarizability: 35.654205 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.01
• LOG S: -1.98
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 3