2-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidin-1-yl]pyrimidine

• ChemBase ID: 768040
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: c1(c2n(C3CN(c4ncccn4)CCC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: C1CN(CC(C1)n1ccnc1c1nn2c(c1)CNCC2)c1ncccn1
• InChI: InChI=1S/C18H22N8/c1-3-14(13-24(8-1)18-21-4-2-5-22-18)25-9-7-20-17(25)16-11-15-12-19-6-10-26(15)23-16/h2,4-5,7,9,11,14,19H,1,3,6,8,10,12-13H2
• InChIKey: NHFBNPCBXDHZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 2-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)piperidin-1-yl]pyrimidine
• Synonyms: 2-{1-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0229603
• LogD (pH = 7.4): 0.78618735
• Log P: 1.3543625
• Molar Refractivity: 121.0381 cm^3
• Polarizability: 37.811253 Å^3
• Polar Surface Area: 76.69 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: -0.22
• LOG S: -1.87
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 3