N-[(3R,4R)-1-(2-amino-9H-purin-6-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 527315
• Molecular Formular: C15H17N9O2
• Molecular Mass: 355.35458
• Monoisotopic Mass: 355.15052083
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C15H17N9O2/c16-15-22-12-11(19-7-20-12)13(23-15)24-4-1-8(10(25)6-24)21-14(26)9-5-17-2-3-18-9/h2-3,5,7-8,10,25H,1,4,6H2,(H,21,26)(H3,16,19,20,22,23)/t8-,10-/m1/s1
• InChIKey: WWOSMEDWSMIPNC-PSASIEDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-(2-amino-9H-purin-6-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(2-amino-9H-purin-6-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(2-amino-9H-purin-6-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.704355
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -1.6000972
• LogD (pH = 7.4): -1.6017148
• Log P: -1.5997732
• Molar Refractivity: 92.8813 cm^3
• Polarizability: 34.32867 Å^3
• Polar Surface Area: 158.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: -0.88
• LOG S: -2.35
• Polar Surface Area: 158.83 Å^2
• Rotatable Bonds: 3