1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxamide

• ChemBase ID: 563255
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)C(=O)N)CC
• InChI: InChI=1S/C18H26N6O2/c1-3-22(4-2)10-13-8-20-17-15(9-21-24(17)11-13)18(26)23-7-5-6-14(12-23)16(19)25/h8-9,11,14H,3-7,10,12H2,1-2H3,(H2,19,25)
• InChIKey: OJHHVTSBCGMJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxamide
• Synonyms: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430692
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.796551
• LogD (pH = 7.4): -1.0361239
• Log P: 0.028053215
• Molar Refractivity: 110.7354 cm^3
• Polarizability: 37.517933 Å^3
• Polar Surface Area: 96.83 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: -2.32
• LOG S: -1.14
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 6