{4-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase ID: 437479
• Molecular Formular: C21H33N7O
• Molecular Mass: 399.53302
• Monoisotopic Mass: 399.27465871
• SMILES: n12c(cc(n1)CN1CC(N(CC1)C)CO)CN(Cc1cnc(N(C)C)cc1)CC2
• Canonical SMILES: OCC1CN(CCN1C)Cc1nn2c(c1)CN(CC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H33N7O/c1-24(2)21-5-4-17(11-22-21)12-26-8-9-28-19(14-26)10-18(23-28)13-27-7-6-25(3)20(15-27)16-29/h4-5,10-11,20,29H,6-9,12-16H2,1-3H3
• InChIKey: WCYPNWGPPVJHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC Traditional name: {4-[(5-{[6-(dimethylamino)pyridin-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methylpiperazin-2-yl}methanol
• Synonyms: {4-[(5-{[6-(dimethylamino)-3-pyridinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-2-piperazinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072545
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.2484689
• LogD (pH = 7.4): -0.08221295
• Log P: 0.5399342
• Molar Refractivity: 128.6435 cm^3
• Polarizability: 44.563187 Å^3
• Polar Surface Area: 63.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.91
• LOG S: -0.33
• Polar Surface Area: 63.9 Å^2
• Rotatable Bonds: 6