N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-6-aminopyridine-3-carboxamide

• ChemBase ID: 843790
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H19N3O/c15-13-7-5-10(8-16-13)14(18)17-12-6-4-9-2-1-3-11(9)12/h5,7-9,11-12H,1-4,6H2,(H2,15,16)(H,17,18)/t9-,11-,12-/m0/s1
• InChIKey: WBZHEIKHIQBOIY-DLOVCJGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-6-aminopyridine-3-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-6-aminopyridine-3-carboxamide
• Synonyms: 6-amino-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3943727
• LogD (pH = 7.4): 1.579941
• Log P: 1.5829579
• Molar Refractivity: 71.1223 cm^3
• Polarizability: 26.679064 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.76
• LOG S: -3.35
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2