N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(4-methylpiperazine-1-carbonyl)pyridin-2-amine

• ChemBase ID: 583071
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(N[C@@H]2[C@@H]3[C@H](CC2)CCC3)ncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C19H28N4O/c1-22-9-11-23(12-10-22)19(24)15-7-8-20-18(13-15)21-17-6-5-14-3-2-4-16(14)17/h7-8,13-14,16-17H,2-6,9-12H2,1H3,(H,20,21)/t14-,16-,17-/m0/s1
• InChIKey: YESHYNCMHYUYDT-XIRDDKMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(4-methylpiperazine-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-(4-methylpiperazine-1-carbonyl)pyridin-2-amine
• Synonyms: 4-[(4-methylpiperazin-1-yl)carbonyl]-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]pyridin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.26
• LOG S: -3.52
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 97.5625 cm^3
• Polarizability: 36.682007 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55773854
• LogD (pH = 7.4): 1.8520851
• Log P: 1.9554576