N-(1-acetylpiperidin-4-yl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 450588
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12c(C(=O)NC3CCN(C(=O)C)CC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCN(CC1)C(=O)C)CC
• InChI: InChI=1S/C19H28N6O2/c1-4-23(5-2)12-15-10-20-18-17(11-21-25(18)13-15)19(27)22-16-6-8-24(9-7-16)14(3)26/h10-11,13,16H,4-9,12H2,1-3H3,(H,22,27)
• InChIKey: XYVXCKSTHRTJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-acetylpiperidin-4-yl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(1-acetylpiperidin-4-yl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-(1-acetylpiperidin-4-yl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1887326
• LogD (pH = 7.4): -1.4283267
• Log P: -0.36399788
• Molar Refractivity: 115.5109 cm^3
• Polarizability: 39.35365 Å^3
• Polar Surface Area: 82.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -2.7
• Polar Surface Area: 82.84 Å^2
• Rotatable Bonds: 6