2-cyclopentyl-N-cyclopropyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 770942
• Molecular Formular: C14H20N4
• Molecular Mass: 244.3354
• Monoisotopic Mass: 244.16879666
• SMILES: c1(nc(nc2c1CNC2)C1CCCC1)NC1CC1
• Canonical SMILES: C1CCC(C1)c1nc(NC2CC2)c2c(n1)CNC2
• InChI: InChI=1S/C14H20N4/c1-2-4-9(3-1)13-17-12-8-15-7-11(12)14(18-13)16-10-5-6-10/h9-10,15H,1-8H2,(H,16,17,18)
• InChIKey: DPTUPSDQTVMGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-cyclopropyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 2-cyclopentyl-N-cyclopropyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: 2-cyclopentyl-N-cyclopropyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.104084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27136445
• LogD (pH = 7.4): 1.865241
• Log P: 2.1698933
• Molar Refractivity: 72.9468 cm^3
• Polarizability: 27.34365 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.48
• LOG S: -1.24
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 3