N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-6-chloroimidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 388625
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H17ClN4O/c16-10-6-17-15-19-13(8-20(15)7-10)14(21)18-12-5-4-9-2-1-3-11(9)12/h6-9,11-12H,1-5H2,(H,18,21)/t9-,11-,12-/m0/s1
• InChIKey: ALWXJDCCEIYDCH-DLOVCJGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-6-chloroimidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-6-chloroimidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: 6-chloro-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.539688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8590366
• LogD (pH = 7.4): 1.8590428
• Log P: 1.8590428
• Molar Refractivity: 81.4297 cm^3
• Polarizability: 30.463182 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -3.89
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 2