N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 666430
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H25N7O/c28-20(18-13-23-27-8-4-7-21-19(18)27)22-12-15-11-17-14-25(9-10-26(17)24-15)16-5-2-1-3-6-16/h4,7-8,11,13,16H,1-3,5-6,9-10,12,14H2,(H,22,28)
• InChIKey: PYYDERSOUXWFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.596233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7434989
• LogD (pH = 7.4): 0.96547383
• Log P: 1.4502375
• Molar Refractivity: 128.2079 cm^3
• Polarizability: 40.0465 Å^3
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -3.48
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 4