1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide

• ChemBase ID: 499744
• Molecular Formular: C15H25N5OS
• Molecular Mass: 323.4569
• Monoisotopic Mass: 323.17798145
• SMILES: n1c(N2CC(C(=O)NCC)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(N)cc(n1)N1CCC(C1)C(=O)NCC
• InChI: InChI=1S/C15H25N5OS/c1-3-5-8-22-15-18-12(16)9-13(19-15)20-7-6-11(10-20)14(21)17-4-2/h9,11H,3-8,10H2,1-2H3,(H,17,21)(H2,16,18,19)
• InChIKey: AXYVGHHBJYEUNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide
• Synonyms: 1-[6-amino-2-(butylthio)pyrimidin-4-yl]-N-ethylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8988558
• LogD (pH = 7.4): 2.2405224
• Log P: 2.6028836
• Molar Refractivity: 94.2004 cm^3
• Polarizability: 34.634754 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.56
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 7