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

• ChemBase ID: 760278
• Molecular Formular: C18H17N9O
• Molecular Mass: 375.38728
• Monoisotopic Mass: 375.15560621
• SMILES: c1(nn2c(c1)CN(c1c3c([nH]cn3)ncn1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)c1ncnc2c1nc[nH]2)NCc1ccccn1
• InChI: InChI=1S/C18H17N9O/c28-18(20-8-12-3-1-2-4-19-12)14-7-13-9-26(5-6-27(13)25-14)17-15-16(22-10-21-15)23-11-24-17/h1-4,7,10-11H,5-6,8-9H2,(H,20,28)(H,21,22,23,24)
• InChIKey: MSDRPTHTTJCIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.834959
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.23537594
• LogD (pH = 7.4): 0.3501839
• Log P: 0.3552057
• Molar Refractivity: 113.2886 cm^3
• Polarizability: 37.874187 Å^3
• Polar Surface Area: 117.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.41
• LOG S: -0.99
• Polar Surface Area: 117.51 Å^2
• Rotatable Bonds: 4