N-benzyl-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 689107
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(C(=O)N(Cc2ccccc2)CCC2=CCCCC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1ccccc1)CCC1=CCCCC1
• InChI: InChI=1S/C21H25N3O2/c1-16-22-14-19(20(25)23-16)21(26)24(15-18-10-6-3-7-11-18)13-12-17-8-4-2-5-9-17/h3,6-8,10-11,14H,2,4-5,9,12-13,15H2,1H3,(H,22,23,25)
• InChIKey: ITUZDWBADUNUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-benzyl-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-benzyl-N-(2-cyclohex-1-en-1-ylethyl)-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.936297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5160937
• LogD (pH = 7.4): 4.5159764
• Log P: 4.5160995
• Molar Refractivity: 104.3985 cm^3
• Polarizability: 38.94275 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -4.65
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6