1-(2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 634039
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1c(N2Cc3c(nc(nc3)c3ccccc3)C2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c27-16-7-9-25(12-16)18-6-8-21-20(24-18)26-11-15-10-22-19(23-17(15)13-26)14-4-2-1-3-5-14/h1-6,8,10,16,27H,7,9,11-13H2
• InChIKey: NGNVNYXWMLLZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-[2-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidin-4-yl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829905
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9362838
• LogD (pH = 7.4): 2.9032147
• Log P: 2.9935114
• Molar Refractivity: 115.4183 cm^3
• Polarizability: 39.09619 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.37
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 3