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

• ChemBase ID: 402168
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: N1(c2c(nc(nc2)NCC(c2cc(O)ccc2)O)CC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C(CNc1ncc2c(n1)CCN2c1ccccc1)O
• InChI: InChI=1S/C20H20N4O2/c25-16-8-4-5-14(11-16)19(26)13-22-20-21-12-18-17(23-20)9-10-24(18)15-6-2-1-3-7-15/h1-8,11-12,19,25-26H,9-10,13H2,(H,21,22,23)
• InChIKey: ZCCBUOPSBHADLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.361628
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7145987
• LogD (pH = 7.4): 2.7203617
• Log P: 2.725186
• Molar Refractivity: 101.5328 cm^3
• Polarizability: 37.778904 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.57
• LOG S: -4.21
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5