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

• ChemBase ID: 817754
• Molecular Formular: C14H18N6
• Molecular Mass: 270.33292
• Monoisotopic Mass: 270.15929461
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1Cc2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C14H18N6/c1-14(2,3)12-17-6-9-7-20(8-10(9)18-12)11-4-5-16-13(15)19-11/h4-6H,7-8H2,1-3H3,(H2,15,16,19)
• InChIKey: NEIFZCUHYDIXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.815357
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4402341
• LogD (pH = 7.4): 2.465122
• Log P: 2.6743052
• Molar Refractivity: 79.7469 cm^3
• Polarizability: 28.859465 Å^3
• Polar Surface Area: 80.82 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: 0.53
• LOG S: -1.62
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 2