N-[2-(1H-imidazol-1-yl)ethyl]-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine

• ChemBase ID: 347372
• Molecular Formular: C17H18N6
• Molecular Mass: 306.36502
• Monoisotopic Mass: 306.15929461
• SMILES: N1(c2c(nc(nc2)NCCn2cncc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCc2c1cnc(n2)NCCn1cncc1
• InChI: InChI=1S/C17H18N6/c1-2-4-14(5-3-1)23-9-6-15-16(23)12-20-17(21-15)19-8-11-22-10-7-18-13-22/h1-5,7,10,12-13H,6,8-9,11H2,(H,19,20,21)
• InChIKey: MIPSOPCVVWKXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-5-phenyl-6H,7H-pyrrolo[3,2-d]pyrimidin-2-amine
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.883808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2989697
• LogD (pH = 7.4): 1.7740157
• Log P: 1.8415403
• Molar Refractivity: 90.9173 cm^3
• Polarizability: 33.294365 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.18
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5