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

• ChemBase ID: 484529
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1c(C)nc2n1cccn2)N(C)C
• InChI: InChI=1S/C18H22N8O2/c1-12-15(25-6-4-5-19-17(25)21-12)16(27)20-10-13-9-14-11-24(18(28)23(2)3)7-8-26(14)22-13/h4-6,9H,7-8,10-11H2,1-3H3,(H,20,27)
• InChIKey: XMHWNFWIBSJUTM-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-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.603073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.802744
• LogD (pH = 7.4): -1.8026398
• Log P: -1.8026385
• Molar Refractivity: 115.42 cm^3
• Polarizability: 38.002518 Å^3
• Polar Surface Area: 100.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.89
• Polar Surface Area: 100.66 Å^2
• Rotatable Bonds: 3