1-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]imidazolidin-2-one

• ChemBase ID: 765868
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCN1C(=O)NCC1)C
• Canonical SMILES: Cc1cc(NCCN2CCNC2=O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H20N6O/c1-9-8-12(15-4-6-19-7-5-16-14(19)21)20-13(17-9)10(2)11(3)18-20/h8,15H,4-7H2,1-3H3,(H,16,21)
• InChIKey: MHJJMUABCOJLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]imidazolidin-2-one
• Synonyms: 1-{2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.379192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.044980288
• LogD (pH = 7.4): -0.044656605
• Log P: -0.044652067
• Molar Refractivity: 91.3396 cm^3
• Polarizability: 29.667267 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.42
• LOG S: -2.52
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 4