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

• ChemBase ID: 495230
• Molecular Formular: C17H24N8O2
• Molecular Mass: 372.42486
• Monoisotopic Mass: 372.20222205
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(nc1)NCC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N8O2/c1-4-18-16-20-8-12(9-21-16)15(26)19-10-13-7-14-11-24(17(27)23(2)3)5-6-25(14)22-13/h7-9H,4-6,10-11H2,1-3H3,(H,19,26)(H,18,20,21)
• InChIKey: ILZDENFIWARLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-(ethylamino)pyrimidine-5-carboxamide
• Synonyms: 2-[({[2-(ethylamino)pyrimidin-5-yl]carbonyl}amino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.523338
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1033142
• LogD (pH = 7.4): -1.1031989
• Log P: -1.1031971
• Molar Refractivity: 113.7721 cm^3
• Polarizability: 37.18815 Å^3
• Polar Surface Area: 108.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.01
• LOG S: -2.36
• Polar Surface Area: 108.28 Å^2
• Rotatable Bonds: 5