N-[(1S,2R)-2-carbamoylcyclopentyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase ID: 620805
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: C(=O)(N[C@@H]1[C@H](C(=O)N)CCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N[C@H]1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C13H18N4O2/c1-2-11-15-6-8(7-16-11)13(19)17-10-5-3-4-9(10)12(14)18/h6-7,9-10H,2-5H2,1H3,(H2,14,18)(H,17,19)/t9-,10+/m1/s1
• InChIKey: QPBPRFWFTZDXCA-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-carbamoylcyclopentyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-carbamoylcyclopentyl]-2-ethylpyrimidine-5-carboxamide
• Synonyms: N-[(1S*,2R*)-2-(aminocarbonyl)cyclopentyl]-2-ethyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.294975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.10991739
• LogD (pH = 7.4): 0.10992928
• Log P: 0.10992994
• Molar Refractivity: 70.27 cm^3
• Polarizability: 26.559422 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.93
• LOG S: -1.63
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 4