2-{2-[(4-butylpiperazin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-amine

• ChemBase ID: 649502
• Molecular Formular: C19H30N8
• Molecular Mass: 370.4951
• Monoisotopic Mass: 370.259343
• SMILES: c12n(nc(c1)CN1CCN(CC1)CCCC)CCN(c1nc(ccn1)N)C2
• Canonical SMILES: CCCCN1CCN(CC1)Cc1nn2c(c1)CN(CC2)c1nccc(n1)N
• InChI: InChI=1S/C19H30N8/c1-2-3-6-24-7-9-25(10-8-24)14-16-13-17-15-26(11-12-27(17)23-16)19-21-5-4-18(20)22-19/h4-5,13H,2-3,6-12,14-15H2,1H3,(H2,20,21,22)
• InChIKey: DPJRSHUZDIWLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-butylpiperazin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-amine
• IUPAC Traditional name: 2-{2-[(4-butylpiperazin-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}pyrimidin-4-amine
• Synonyms: 2-[2-[(4-butyl-1-piperazinyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4669733
• LogD (pH = 7.4): 0.34171125
• Log P: 1.6967936
• Molar Refractivity: 121.4795 cm^3
• Polarizability: 40.825203 Å^3
• Polar Surface Area: 79.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -1.74
• Polar Surface Area: 79.34 Å^2
• Rotatable Bonds: 6