N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 370808
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: n1c(cc(nc1C)CCNC(=O)c1ccc(cc1)CCC(O)(C)C)O
• Canonical SMILES: Oc1cc(CCNC(=O)c2ccc(cc2)CCC(O)(C)C)nc(n1)C
• InChI: InChI=1S/C19H25N3O3/c1-13-21-16(12-17(23)22-13)9-11-20-18(24)15-6-4-14(5-7-15)8-10-19(2,3)25/h4-7,12,25H,8-11H2,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: MLTHYTAQJBZIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008287
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4897676
• LogD (pH = 7.4): 2.4897702
• Log P: 2.489781
• Molar Refractivity: 97.6349 cm^3
• Polarizability: 36.775948 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.17
• LOG S: -3.16
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 7