5-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}-N-phenylpyrimidin-2-amine

• ChemBase ID: 705576
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1c(onc1C)CC1CCN(C(=O)c2cnc(nc2)Nc2ccccc2)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-14-23-18(28-25-14)11-15-7-9-26(10-8-15)19(27)16-12-21-20(22-13-16)24-17-5-3-2-4-6-17/h2-6,12-13,15H,7-11H2,1H3,(H,21,22,24)
• InChIKey: JDYFICQSCDRENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}-N-phenylpyrimidin-2-amine
• Synonyms: 5-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}carbonyl)-N-phenyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.812454
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.12489
• LogD (pH = 7.4): 2.1248941
• Log P: 2.1248958
• Molar Refractivity: 106.0788 cm^3
• Polarizability: 38.849545 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: 0.45
• LOG S: -2.34
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5