6-[(diethylamino)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 688869
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c12c(C(=O)N[C@@H]3C(=O)NCCCC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@H]1CCCCNC1=O)CC
• InChI: InChI=1S/C18H26N6O2/c1-3-23(4-2)11-13-9-20-16-14(10-21-24(16)12-13)17(25)22-15-7-5-6-8-19-18(15)26/h9-10,12,15H,3-8,11H2,1-2H3,(H,19,26)(H,22,25)/t15-/m0/s1
• InChIKey: DEAJMOGRUYWIBD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.733162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4853883
• LogD (pH = 7.4): -0.72498214
• Log P: 0.33934084
• Molar Refractivity: 110.4794 cm^3
• Polarizability: 37.51796 Å^3
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.05
• LOG S: -3.08
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 6