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

• ChemBase ID: 658734
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H24N6O/c1-18(2,3)16-20-8-12-9-24(11-14(12)21-16)17-19-6-4-15(22-17)23-7-5-13(25)10-23/h4,6,8,13,25H,5,7,9-11H2,1-3H3
• InChIKey: PTLVNPCKRCPPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidin-4-yl)pyrrolidin-3-ol
• Synonyms: 1-[2-(2-tert-butyl-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): 1.8684705
• LogD (pH = 7.4): 2.8354201
• Log P: 2.9257176
• Molar Refractivity: 98.334 cm^3
• Polarizability: 36.124428 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: 0.68
• LOG S: -2.26
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 3