N'-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-N-(propan-2-yl)ethanediamide

• ChemBase ID: 850809
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1(nc(c(cn1)C(NC(=O)C(=O)NC(C)C)C)C)N1CCCCCCC1
• Canonical SMILES: CC(NC(=O)C(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C)C
• InChI: InChI=1S/C19H31N5O2/c1-13(2)21-17(25)18(26)22-14(3)16-12-20-19(23-15(16)4)24-10-8-6-5-7-9-11-24/h12-14H,5-11H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: ZIFDCFQDYCOUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-N-(propan-2-yl)ethanediamide
• IUPAC Traditional name: N'-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-N-isopropylethanediamide
• Synonyms: N-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]-N'-isopropylethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.093788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2096405
• LogD (pH = 7.4): 2.2182212
• Log P: 2.2183397
• Molar Refractivity: 103.0496 cm^3
• Polarizability: 38.92268 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -4.53
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5