2-tert-butyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 602627
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1c(c(C(=O)NCCCc2c(onc2C)C)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H24N4O3/c1-10-12(11(2)24-21-10)7-6-8-18-14(22)13-9-19-16(17(3,4)5)20-15(13)23/h9H,6-8H2,1-5H3,(H,18,22)(H,19,20,23)
• InChIKey: RZZPABLUTCTZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: 2-tert-butyl-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-4-hydroxypyrimidine-5-carboxamide
• Synonyms: 2-tert-butyl-N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.889566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5812345
• LogD (pH = 7.4): 3.5811548
• Log P: 3.5812922
• Molar Refractivity: 92.4704 cm^3
• Polarizability: 33.952145 Å^3
• Polar Surface Area: 101.14 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2
• Log P: 2.05
• LOG S: -3.38
• Polar Surface Area: 101.14 Å^2