N-[(5-{[3-(2-aminoethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

• ChemBase ID: 665451
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(ccc1)CCN)CC2
• Canonical SMILES: NCCc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C18H25N5O/c1-14(24)20-11-17-10-18-13-22(7-8-23(18)21-17)12-16-4-2-3-15(9-16)5-6-19/h2-4,9-10H,5-8,11-13,19H2,1H3,(H,20,24)
• InChIKey: QWWQRMYPXGNUEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[3-(2-aminoethyl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• IUPAC Traditional name: N-[(5-{[3-(2-aminoethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide
• Synonyms: N-({5-[3-(2-aminoethyl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.316648
• LogD (pH = 7.4): -2.2046354
• Log P: 0.2559685
• Molar Refractivity: 106.6486 cm^3
• Polarizability: 36.668682 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.03
• LOG S: -2.02
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6