N4-cyclopropyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine

• ChemBase ID: 424642
• Molecular Formular: C17H23N7
• Molecular Mass: 325.41142
• Monoisotopic Mass: 325.20149377
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1N)NC1CC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cc(NC2CC2)nc(n1)N)C
• InChI: InChI=1S/C17H23N7/c1-10(2)5-14-19-7-11-8-24(9-13(11)21-14)16-6-15(20-12-3-4-12)22-17(18)23-16/h6-7,10,12H,3-5,8-9H2,1-2H3,(H3,18,20,22,23)
• InChIKey: WFYBIMHHENWAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-cyclopropyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-cyclopropyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-2,4-diamine
• Synonyms: N~4~-cyclopropyl-6-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.77

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 17.03566
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.5723567
• LogD (pH = 7.4): 2.778346
• Log P: 2.8946712
• Molar Refractivity: 97.5395 cm^3
• Polarizability: 34.79451 Å^3
• Polar Surface Area: 92.85 Å^2