2-tert-butyl-5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 778008
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: c1(C(=O)N2CCN(CCS(=O)(=O)C)CC2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H26N4O4S/c1-16(2,3)15-17-11-12(13(21)18-15)14(22)20-7-5-19(6-8-20)9-10-25(4,23)24/h11H,5-10H2,1-4H3,(H,17,18,21)
• InChIKey: NKRXIEUTVSUDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-tert-butyl-5-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]pyrimidin-4-ol
• Synonyms: 2-tert-butyl-5-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}carbonyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.879958
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1159387
• LogD (pH = 7.4): 1.1742158
• Log P: 1.1751591
• Molar Refractivity: 96.3328 cm^3
• Polarizability: 37.220245 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.07
• LOG S: -2.3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5