7-amino-N-[(1R,3R)-3-aminocyclopentyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 620468
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n12c(c(C(=O)N[C@H]3C[C@H](N)CC3)cnc1cc(n2)C)N
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1cnc2n(c1N)nc(c2)C
• InChI: InChI=1S/C13H18N6O/c1-7-4-11-16-6-10(12(15)19(11)18-7)13(20)17-9-3-2-8(14)5-9/h4,6,8-9H,2-3,5,14-15H2,1H3,(H,17,20)/t8-,9-/m1/s1
• InChIKey: QUTXPYQIIBEIFI-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-N-[(1R,3R)-3-aminocyclopentyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 7-amino-N-[(1R,3R)-3-aminocyclopentyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: 7-amino-N-[(1R*,3R*)-3-aminocyclopentyl]-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.932969
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.461768
• LogD (pH = 7.4): -2.9123054
• Log P: -0.44266826
• Molar Refractivity: 85.9905 cm^3
• Polarizability: 28.160234 Å^3
• Polar Surface Area: 111.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.22
• LOG S: -2.7
• Polar Surface Area: 111.33 Å^2
• Rotatable Bonds: 2