N,N-dimethyl-2-{[(2-methyl-6-propylpyrimidin-4-yl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 780997
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)CCC)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCc1cc(NCc2nn3c(c2)CN(CC3)C(=O)N(C)C)nc(n1)C
• InChI: InChI=1S/C18H27N7O/c1-5-6-14-10-17(21-13(2)20-14)19-11-15-9-16-12-24(18(26)23(3)4)7-8-25(16)22-15/h9-10H,5-8,11-12H2,1-4H3,(H,19,20,21)
• InChIKey: IFIQQZKVMLLCKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.075272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.01899877
• LogD (pH = 7.4): 1.2701986
• Log P: 1.3831673
• Molar Refractivity: 113.8597 cm^3
• Polarizability: 37.80925 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.99
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5