1-(9H-purin-6-yl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 417171
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: c12c(N3CC(CN(C(=O)c4c[nH]cc4)CC3)O)ncnc1[nH]cn2
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc2c1nc[nH]2)C(=O)c1cc[nH]c1
• InChI: InChI=1S/C15H17N7O2/c23-11-6-21(14-12-13(18-8-17-12)19-9-20-14)3-4-22(7-11)15(24)10-1-2-16-5-10/h1-2,5,8-9,11,16,23H,3-4,6-7H2,(H,17,18,19,20)
• InChIKey: BSUVUIFATQMKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-purin-6-yl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(9H-purin-6-yl)-4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(9H-purin-6-yl)-4-(1H-pyrrol-3-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8383
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.3230223
• LogD (pH = 7.4): -0.22096905
• Log P: -0.21630539
• Molar Refractivity: 88.0406 cm^3
• Polarizability: 32.637375 Å^3
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.55
• LOG S: -1.57
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 2