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

• ChemBase ID: 489942
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c12n(nc(c1)C(=O)N1Cc3n(nc(c3)CN3CCCC3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCn2c(C1)cc(n2)CN1CCCC1
• InChI: InChI=1S/C20H25N7O/c1-14-9-15(2)27-19(21-14)11-18(23-27)20(28)25-7-8-26-17(13-25)10-16(22-26)12-24-5-3-4-6-24/h9-11H,3-8,12-13H2,1-2H3
• InChIKey: DYAUWZCGNMOFAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrrolidine
• IUPAC Traditional name: 1-[(5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrrolidine
• Synonyms: 5,7-dimethyl-2-{[2-(1-pyrrolidinylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0350556
• LogD (pH = 7.4): 0.6188927
• Log P: 0.99722236
• Molar Refractivity: 129.0006 cm^3
• Polarizability: 39.971622 Å^3
• Polar Surface Area: 71.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.04
• LOG S: -2.39
• Polar Surface Area: 71.56 Å^2
• Rotatable Bonds: 3