1-{[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]methyl}-3-ethylurea

• ChemBase ID: 471425
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c12n(ncc1CN1CC(CNC(=O)NCC)CCC1)c(cc(n2)C)C
• Canonical SMILES: CCNC(=O)NCC1CCCN(C1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H28N6O/c1-4-19-18(25)20-9-15-6-5-7-23(11-15)12-16-10-21-24-14(3)8-13(2)22-17(16)24/h8,10,15H,4-7,9,11-12H2,1-3H3,(H2,19,20,25)
• InChIKey: QRDGRMOWNPQFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]methyl}-3-ethylurea
• IUPAC Traditional name: 1-{[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-3-yl]methyl}-3-ethylurea
• Synonyms: N-({1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl}methyl)-N'-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7115877
• LogD (pH = 7.4): 0.04585503
• Log P: 0.7044212
• Molar Refractivity: 109.9243 cm^3
• Polarizability: 37.47283 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.39
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 5