N'-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide

• ChemBase ID: 570349
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)C(=O)Nc2noc(c2)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)C(=O)Nc1noc(c1)C)C1CCCCC1
• InChI: InChI=1S/C19H25N5O3/c1-13-11-16(23-27-13)22-19(26)18(25)21-12-14-7-6-10-20-17(14)24(2)15-8-4-3-5-9-15/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3,(H,21,25)(H,22,23,26)
• InChIKey: QXWPJKCHXIRAJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• IUPAC Traditional name: N'-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-N'-(5-methylisoxazol-3-yl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.249967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0564532
• LogD (pH = 7.4): 2.7294276
• Log P: 2.7544208
• Molar Refractivity: 104.552 cm^3
• Polarizability: 38.051273 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -3.45
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6