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

• ChemBase ID: 374936
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: C(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H19N3OS/c1-19-14-15-7-10(8-16-14)13(18)17-12-6-5-9-3-2-4-11(9)12/h7-9,11-12H,2-6H2,1H3,(H,17,18)/t9-,11-,12-/m0/s1
• InChIKey: GBQKCOQXVFUKMH-DLOVCJGASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.149463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4185884
• LogD (pH = 7.4): 2.4185908
• Log P: 2.4185915
• Molar Refractivity: 77.6345 cm^3
• Polarizability: 29.575422 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: 2.67
• LOG S: -3.5
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3