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

• ChemBase ID: 421042
• Molecular Formular: C13H20N6
• Molecular Mass: 260.3381
• Monoisotopic Mass: 260.17494467
• SMILES: n1n2c(cc1CN(Cc1nc(c[nH]1)C)C)CNCC2
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H20N6/c1-10-6-15-13(16-10)9-18(2)8-11-5-12-7-14-3-4-19(12)17-11/h5-6,14H,3-4,7-9H2,1-2H3,(H,15,16)
• InChIKey: FFMNNSAPESDKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC Traditional name: methyl[(4-methyl-1H-imidazol-2-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• Synonyms: N-methyl-1-(4-methyl-1H-imidazol-2-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.238512
• LogD (pH = 7.4): -0.907431
• Log P: -0.45866075
• Molar Refractivity: 85.6243 cm^3
• Polarizability: 28.595076 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.75
• LOG S: -0.76
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4