methyl 5-cyano-2-methyl-6-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyridine-3-carboxylate

• ChemBase ID: 703724
• Molecular Formular: C18H16N6O3
• Molecular Mass: 364.35804
• Monoisotopic Mass: 364.1283884
• SMILES: n1c(noc1CN(c1nc(c(cc1C#N)C(=O)OC)C)C)c1ncccc1
• Canonical SMILES: N#Cc1cc(C(=O)OC)c(nc1N(Cc1onc(n1)c1ccccn1)C)C
• InChI: InChI=1S/C18H16N6O3/c1-11-13(18(25)26-3)8-12(9-19)17(21-11)24(2)10-15-22-16(23-27-15)14-6-4-5-7-20-14/h4-8H,10H2,1-3H3
• InChIKey: BPNPWDJFURQFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-cyano-2-methyl-6-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-cyano-2-methyl-6-[methyl({[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]pyridine-3-carboxylate
• Synonyms: methyl 5-cyano-2-methyl-6-(methyl{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amino)nicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.8992698
• LogD (pH = 7.4): 2.89937
• Log P: 2.8993714
• Molar Refractivity: 108.4195 cm^3
• Polarizability: 36.420002 Å^3
• Polar Surface Area: 118.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.77
• LOG S: -4.49
• Polar Surface Area: 118.03 Å^2
• Rotatable Bonds: 6