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

• ChemBase ID: 578617
• Molecular Formular: C16H29N5O
• Molecular Mass: 307.43436
• Monoisotopic Mass: 307.23721057
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC(CN(C)C)(C)C)CC2
• Canonical SMILES: CN(CC(CN1CCn2c(C1)cc(n2)CNC(=O)C)(C)C)C
• InChI: InChI=1S/C16H29N5O/c1-13(22)17-9-14-8-15-10-20(6-7-21(15)18-14)12-16(2,3)11-19(4)5/h8H,6-7,9-12H2,1-5H3,(H,17,22)
• InChIKey: LUXZQCZIWPQMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.518059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5574641
• LogD (pH = 7.4): -2.1337805
• Log P: 0.16734515
• Molar Refractivity: 100.4514 cm^3
• Polarizability: 34.5217 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.18
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6