N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 549902
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(C(=O)NC(c2c(nc(nc2)N2CCCCCCC2)C)C)c(onc1C)C
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NC(=O)c1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-13(22-19(26)18-15(3)24-27-16(18)4)17-12-21-20(23-14(17)2)25-10-8-6-5-7-9-11-25/h12-13H,5-11H2,1-4H3,(H,22,26)
• InChIKey: MVDPZPMLPAIHPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• Synonyms: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-3,5-dimethyl-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.395096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6095717
• LogD (pH = 7.4): 2.618169
• Log P: 2.6182804
• Molar Refractivity: 107.2221 cm^3
• Polarizability: 39.250137 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -5.76