3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

• ChemBase ID: 425043
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCCCc1c(ncs1)C)C)O
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCCc1scnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-10-13(11(2)20-16(22)19-10)6-7-15(21)17-8-4-5-14-12(3)18-9-23-14/h9H,4-8H2,1-3H3,(H,17,21)(H,19,20,22)
• InChIKey: HFAPDPRWIRBSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide
• Synonyms: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5667092
• LogD (pH = 7.4): 1.5670475
• Log P: 1.5670522
• Molar Refractivity: 90.1663 cm^3
• Polarizability: 34.108376 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: -2.37
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 7