5-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)pentan-1-ol

• ChemBase ID: 327980
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: N1(c2c(nc(nc2)NCCCCCO)CC1)c1ccccc1
• Canonical SMILES: OCCCCCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C17H22N4O/c22-12-6-2-5-10-18-17-19-13-16-15(20-17)9-11-21(16)14-7-3-1-4-8-14/h1,3-4,7-8,13,22H,2,5-6,9-12H2,(H,18,19,20)
• InChIKey: NPDCPFPLBQFXPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)pentan-1-ol
• IUPAC Traditional name: 5-({5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)pentan-1-ol
• Synonyms: 5-[(5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl)amino]pentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2551663
• LogD (pH = 7.4): 2.266259
• Log P: 2.2664025
• Molar Refractivity: 89.3801 cm^3
• Polarizability: 33.109818 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.56
• LOG S: -4.42
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7