N-ethyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 692266
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cnc(nc2)NCC)CCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-2-20-19-21-11-14(12-22-19)18(26)25-10-6-9-15(25)17-23-16(24-27-17)13-7-4-3-5-8-13/h3-5,7-8,11-12,15H,2,6,9-10H2,1H3,(H,20,21,22)
• InChIKey: YZARYQMMVASNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3995767
• LogD (pH = 7.4): 2.3996613
• Log P: 2.3996625
• Molar Refractivity: 113.7356 cm^3
• Polarizability: 37.83443 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -2.75
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5