2-phenyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 376388
• Molecular Formular: C18H14N6
• Molecular Mass: 314.34396
• Monoisotopic Mass: 314.12799448
• SMILES: N1(c2c3c(ncn2)[nH]cc3)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: c1ccc(cc1)c1ncc2c(n1)CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H14N6/c1-2-4-12(5-3-1)16-20-8-13-9-24(10-15(13)23-16)18-14-6-7-19-17(14)21-11-22-18/h1-8,11H,9-10H2,(H,19,21,22)
• InChIKey: OKKALJNPSHDUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-phenyl-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-phenyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.554036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8466107
• LogD (pH = 7.4): 3.1575599
• Log P: 3.3287528
• Molar Refractivity: 103.2239 cm^3
• Polarizability: 35.2591 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 2