5-(2-amino-9H-purin-6-yl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 564368
• Molecular Formular: C15H17N9O
• Molecular Mass: 339.35518
• Monoisotopic Mass: 339.15560621
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: Nc1nc(N2CCn3c(C2)cc(n3)C(=O)NC2CC2)c2c(n1)[nH]cn2
• InChI: InChI=1S/C15H17N9O/c16-15-20-12-11(17-7-18-12)13(21-15)23-3-4-24-9(6-23)5-10(22-24)14(25)19-8-1-2-8/h5,7-8H,1-4,6H2,(H,19,25)(H3,16,17,18,20,21)
• InChIKey: HWKLTLQKRHZSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-amino-9H-purin-6-yl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(2-amino-9H-purin-6-yl)-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-(2-amino-9H-purin-6-yl)-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.700169
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.08204458
• LogD (pH = 7.4): 0.08039781
• Log P: 0.08235773
• Molar Refractivity: 103.2127 cm^3
• Polarizability: 33.31022 Å^3
• Polar Surface Area: 130.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.37
• LOG S: -1.99
• Polar Surface Area: 130.64 Å^2
• Rotatable Bonds: 3