4,6-dimethyl-2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 493205
• Molecular Formular: C17H25N7
• Molecular Mass: 327.4273
• Monoisotopic Mass: 327.21714384
• SMILES: c1(N2CCN(Cc3nn4c(c3)CNCC4)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H25N7/c1-13-9-14(2)20-17(19-13)23-7-5-22(6-8-23)12-15-10-16-11-18-3-4-24(16)21-15/h9-10,18H,3-8,11-12H2,1-2H3
• InChIKey: FOILYKGWUGMBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4,6-dimethyl-2-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-1-yl)pyrimidine
• Synonyms: 2-{[4-(4,6-dimethyl-2-pyrimidinyl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1395214
• LogD (pH = 7.4): 0.046976022
• Log P: 0.48705533
• Molar Refractivity: 106.4803 cm^3
• Polarizability: 35.850452 Å^3
• Polar Surface Area: 62.11 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: 0.51
• LOG S: -1.01
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3