2-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}pyrimidine-5-carboxamide

• ChemBase ID: 862489
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N3O2/c1-3-18-21-12-15(13-22-18)19(24)23-14-20(10-4-5-11-20)16-6-8-17(25-2)9-7-16/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,23,24)
• InChIKey: OPASGNPQYRYNEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.190828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.206094
• LogD (pH = 7.4): 3.2061057
• Log P: 3.2061064
• Molar Refractivity: 98.049 cm^3
• Polarizability: 37.41061 Å^3
• Polar Surface Area: 64.11 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: 3.16
• LOG S: -4.37
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6