N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(methylamino)-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase ID: 642255
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCC1=CCCCC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(Cc1ccccc1C)CCC1=CCCCC1
• InChI: InChI=1S/C22H28N4O/c1-17-8-6-7-11-19(17)16-26(13-12-18-9-4-3-5-10-18)21(27)20-14-24-22(23-2)25-15-20/h6-9,11,14-15H,3-5,10,12-13,16H2,1-2H3,(H,23,24,25)
• InChIKey: IMPDLFPBDIKOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(methylamino)-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(methylamino)-N-[(2-methylphenyl)methyl]pyrimidine-5-carboxamide
• Synonyms: N-(2-cyclohex-1-en-1-ylethyl)-2-(methylamino)-N-(2-methylbenzyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.814474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8124118
• LogD (pH = 7.4): 3.812504
• Log P: 3.8125052
• Molar Refractivity: 112.6607 cm^3
• Polarizability: 41.31877 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -4.95
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7