N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-ethylpyrimidine-5-carboxamide

• ChemBase ID: 494541
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C15H21N3O/c1-2-14-16-8-11(9-17-14)15(19)18-13-7-6-10-4-3-5-12(10)13/h8-10,12-13H,2-7H2,1H3,(H,18,19)/t10-,12-,13-/m0/s1
• InChIKey: WPUWJZKHCOSLJX-DRZSPHRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-ethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-2-ethylpyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1318383
• LogD (pH = 7.4): 2.13185
• Log P: 2.1318507
• Molar Refractivity: 74.1809 cm^3
• Polarizability: 28.258297 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -2.92
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3