N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 711459
• Molecular Formular: C16H16N4O3S
• Molecular Mass: 344.38824
• Monoisotopic Mass: 344.09431139
• SMILES: c1(CN(C(=O)c2c(nc(nc2)c2sccc2)O)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccs1)Cc1c(C)noc1C
• InChI: InChI=1S/C16H16N4O3S/c1-9-12(10(2)23-19-9)8-20(3)16(22)11-7-17-14(18-15(11)21)13-5-4-6-24-13/h4-7H,8H2,1-3H3,(H,17,18,21)
• InChIKey: UUUDCPWJXGWRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(2-thienyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.666765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8297193
• LogD (pH = 7.4): 2.829536
• Log P: 2.8297648
• Molar Refractivity: 101.9853 cm^3
• Polarizability: 33.79473 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -2.31
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4