2-ethyl-N-methyl-N-(quinoxalin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 544218
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: C(=O)(c1cnc(nc1)CC)N(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C17H17N5O/c1-3-16-19-8-12(9-20-16)17(23)22(2)11-13-10-18-14-6-4-5-7-15(14)21-13/h4-10H,3,11H2,1-2H3
• InChIKey: ZDZYHRZUVAHBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-methyl-N-(quinoxalin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-methyl-N-(quinoxalin-2-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-methyl-N-(2-quinoxalinylmethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6450117
• LogD (pH = 7.4): 1.6450518
• Log P: 1.6450523
• Molar Refractivity: 86.3282 cm^3
• Polarizability: 33.98199 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.09
• LOG S: -2.83
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 4