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

• ChemBase ID: 644384
• Molecular Formular: C19H24N8
• Molecular Mass: 364.44746
• Monoisotopic Mass: 364.21239281
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC2CN(c3ncccn3)CCC2)ccn1
• Canonical SMILES: C1CC(Cn2ccnc2c2nn3c(c2)CNCC3)CN(C1)c1ncccn1
• InChI: InChI=1S/C19H24N8/c1-3-15(14-26(8-1)19-22-4-2-5-23-19)13-25-9-7-21-18(25)17-11-16-12-20-6-10-27(16)24-17/h2,4-5,7,9,11,15,20H,1,3,6,8,10,12-14H2
• InChIKey: GHAJOIHVDMXEGT-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)methyl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]piperidin-1-yl}pyrimidine
• Synonyms: 2-(1-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-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): -0.9847043
• LogD (pH = 7.4): 0.83079493
• Log P: 1.399117
• Molar Refractivity: 125.9781 cm^3
• Polarizability: 39.651764 Å^3
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -2.13
• Polar Surface Area: 76.69 Å^2
• Rotatable Bonds: 4