N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 754962
• Molecular Formular: C19H20N8O
• Molecular Mass: 376.4151
• Monoisotopic Mass: 376.1760073
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2nc(no2)c2ncccc2)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H20N8O/c1-12-17(13(2)27(4)24-12)14-8-10-21-19(22-14)26(3)11-16-23-18(25-28-16)15-7-5-6-9-20-15/h5-10H,11H2,1-4H3
• InChIKey: NXBYXUQJKMTKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7919436
• LogD (pH = 7.4): 2.7944
• Log P: 2.7944314
• Molar Refractivity: 127.9436 cm^3
• Polarizability: 40.505016 Å^3
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.97
• LOG S: -2.77
• Polar Surface Area: 98.65 Å^2
• Rotatable Bonds: 5