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

• ChemBase ID: 367516
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: n1c(cc(nc1C)CNC(=O)CCc1c(ncs1)C)O
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C13H16N4O2S/c1-8-11(20-7-15-8)3-4-12(18)14-6-10-5-13(19)17-9(2)16-10/h5,7H,3-4,6H2,1-2H3,(H,14,18)(H,16,17,19)
• InChIKey: SEOJYALTPOJOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.95795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2248355
• LogD (pH = 7.4): 1.2252057
• Log P: 1.2252222
• Molar Refractivity: 76.097 cm^3
• Polarizability: 28.685986 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.51
• LOG S: -1.35
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 5