N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}oxane-4-carboxamide

• ChemBase ID: 515308
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c1(nc(c(cn1)C(NC(=O)C1CCOCC1)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(C1CCOCC1)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-15(22-19(25)17-8-12-26-13-9-17)18-14-21-20(23-16(18)2)24-10-6-4-3-5-7-11-24/h14-15,17H,3-13H2,1-2H3,(H,22,25)
• InChIKey: FAQNPARIVZNVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}oxane-4-carboxamide
• IUPAC Traditional name: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}oxane-4-carboxamide
• Synonyms: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.480934
• LogD (pH = 7.4): 2.4895241
• Log P: 2.4896348
• Molar Refractivity: 104.1191 cm^3
• Polarizability: 39.509544 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -4.56
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4