5-ethyl-N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 621089
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: c1(nc(ncc1CC)C)N(Cc1nonc1C)C
• Canonical SMILES: CCc1cnc(nc1N(Cc1nonc1C)C)C
• InChI: InChI=1S/C12H17N5O/c1-5-10-6-13-9(3)14-12(10)17(4)7-11-8(2)15-18-16-11/h6H,5,7H2,1-4H3
• InChIKey: QOTDTTQVFGHLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 5-ethyl-N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidin-4-amine
• Synonyms: 5-ethyl-N,2-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4847457
• LogD (pH = 7.4): 2.116714
• Log P: 2.135673
• Molar Refractivity: 70.7835 cm^3
• Polarizability: 25.232664 Å^3
• Polar Surface Area: 67.94 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: 2.13
• LOG S: -2.82
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4