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

• ChemBase ID: 818952
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)C(N)(C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C(N)(C)C)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C17H22N6O2/c1-17(2,18)16(25)22-7-8-23-13(11-22)9-14(21-23)15(24)20-10-12-5-3-4-6-19-12/h3-6,9H,7-8,10-11,18H2,1-2H3,(H,20,24)
• InChIKey: MYDIPOJPQWBDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3546221
• LogD (pH = 7.4): -1.8092306
• Log P: -0.5562873
• Molar Refractivity: 103.7873 cm^3
• Polarizability: 35.438206 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.69
• LOG S: -0.26
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4