N-butyl-2-ethyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 752832
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: C(=O)(c1cnc(nc1)CC)N(Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cnc(nc1)CC)Cc1ccncc1
• InChI: InChI=1S/C17H22N4O/c1-3-5-10-21(13-14-6-8-18-9-7-14)17(22)15-11-19-16(4-2)20-12-15/h6-9,11-12H,3-5,10,13H2,1-2H3
• InChIKey: NNOXGSCNFVLTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-ethyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-butyl-2-ethyl-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-butyl-2-ethyl-N-(4-pyridinylmethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0973377
• LogD (pH = 7.4): 2.2062137
• Log P: 2.2078452
• Molar Refractivity: 87.1747 cm^3
• Polarizability: 32.879414 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.12
• LOG S: -1.03
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 7