4,6-dimethyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase ID: 357286
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2nc(cc(n2)C)C)CCC1
• Canonical SMILES: Cc1cc(C)nc(n1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-13-11-14(2)21-17(20-13)12-24-10-6-9-16(24)19-22-18(23-25-19)15-7-4-3-5-8-15/h3-5,7-8,11,16H,6,9-10,12H2,1-2H3
• InChIKey: IIYBYJJHKSOXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 4,6-dimethyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
• Synonyms: 4,6-dimethyl-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2522533
• LogD (pH = 7.4): 3.4657464
• Log P: 3.469277
• Molar Refractivity: 107.2118 cm^3
• Polarizability: 37.047886 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: 6
• H Donor: 0
• Log P: 3.48
• LOG S: -3.61
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4