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

• ChemBase ID: 378443
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cnc(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccc1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C19H21N3O/c23-19(22-17-10-9-13-7-4-8-16(13)17)15-11-20-18(21-12-15)14-5-2-1-3-6-14/h1-3,5-6,11-13,16-17H,4,7-10H2,(H,22,23)/t13-,16-,17-/m0/s1
• InChIKey: XWBKLTZEBMXBER-JQFCIGGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.270477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3262177
• LogD (pH = 7.4): 3.3262198
• Log P: 3.3262205
• Molar Refractivity: 100.3407 cm^3
• Polarizability: 34.932106 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: 3.44
• LOG S: -4.38
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3