2-amino-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase ID: 854536
• Molecular Formular: C13H18N4O3S
• Molecular Mass: 310.37202
• Monoisotopic Mass: 310.10996146
• SMILES: S1(=O)(=O)CC(NC(=O)c2nc(nc(c2)CC(C)C)N)C=C1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C13H18N4O3S/c1-8(2)5-10-6-11(17-13(14)16-10)12(18)15-9-3-4-21(19,20)7-9/h3-4,6,8-9H,5,7H2,1-2H3,(H,15,18)(H2,14,16,17)
• InChIKey: JCDPKYAPTXOSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-6-(2-methylpropyl)pyrimidine-4-carboxamide
• Synonyms: 2-amino-N-(1,1-dioxido-2,3-dihydro-3-thienyl)-6-isobutylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.215273
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.01888473
• LogD (pH = 7.4): 0.0194965
• Log P: 0.019504366
• Molar Refractivity: 79.8009 cm^3
• Polarizability: 30.465502 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.64
• LOG S: -2.01
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4