6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-9H-purin-2-amine

• ChemBase ID: 333761
• Molecular Formular: C15H18N8
• Molecular Mass: 310.35702
• Monoisotopic Mass: 310.16544262
• SMILES: c1(N2Cc3c(nc(nc3)C(C)(C)C)C2)c2c(nc(n1)N)[nH]cn2
• Canonical SMILES: Nc1nc(N2Cc3c(C2)nc(nc3)C(C)(C)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H18N8/c1-15(2,3)13-17-4-8-5-23(6-9(8)20-13)12-10-11(19-7-18-10)21-14(16)22-12/h4,7H,5-6H2,1-3H3,(H3,16,18,19,21,22)
• InChIKey: NXEMKMWHMLBWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-9H-purin-2-amine
• IUPAC Traditional name: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-9H-purin-2-amine
• Synonyms: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-9H-purin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696831
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.324481
• LogD (pH = 7.4): 2.3228323
• Log P: 2.3248267
• Molar Refractivity: 88.61 cm^3
• Polarizability: 32.52549 Å^3
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -2.42
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 2