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

• ChemBase ID: 423202
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cnc(nc1)C(C)C
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C16H23N3O/c1-10(2)15-17-8-12(9-18-15)16(20)19-14-7-6-11-4-3-5-13(11)14/h8-11,13-14H,3-7H2,1-2H3,(H,19,20)/t11-,13-,14-/m0/s1
• InChIKey: PYAGPWRJFLXMPS-UBHSHLNASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.287218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.668504
• LogD (pH = 7.4): 2.6685116
• Log P: 2.6685123
• Molar Refractivity: 78.7554 cm^3
• Polarizability: 30.09756 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: 2.49
• LOG S: -3.32
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3