N-[3-(cyclohexyloxy)propyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 795660
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCCCOC1CCCCC1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)NCCCOC1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-16-23-15-19(20(24-16)17-9-4-2-5-10-17)21(25)22-13-8-14-26-18-11-6-3-7-12-18/h2,4-5,9-10,15,18H,3,6-8,11-14H2,1H3,(H,22,25)
• InChIKey: FIYOHLIOQFWMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexyloxy)propyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexyloxy)propyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• Synonyms: N-[3-(cyclohexyloxy)propyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.03
• LOG S: -4.37
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 3.2623763
• LogD (pH = 7.4): 3.2625387
• Log P: 3.2625408
• Molar Refractivity: 103.0091 cm^3
• Polarizability: 40.63947 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.031635
• H Acceptors: 4
• H Donor: 1