N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine

• ChemBase ID: 847699
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: n12c(cc(n1)CNc1nc(C(=O)N3CCCC3)cnc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNc1cncc(n1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C20H29N7O/c1-15(2)13-25-7-8-27-17(14-25)9-16(24-27)10-22-19-12-21-11-18(23-19)20(28)26-5-3-4-6-26/h9,11-12,15H,3-8,10,13-14H2,1-2H3,(H,22,23)
• InChIKey: FKSNHAWZDOKOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-6-(pyrrolidine-1-carbonyl)pyrazin-2-amine
• Synonyms: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7577915
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6449796
• LogD (pH = 7.4): 0.12331669
• Log P: 0.86275804
• Molar Refractivity: 121.4815 cm^3
• Polarizability: 41.01385 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.0
• LOG S: -3.31
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6