N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase ID: 329112
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-15-18(21(28)25-16(2)24-15)13-19(27)23-14-17-9-8-10-22-20(17)26-11-6-4-3-5-7-12-26/h8-10H,3-7,11-14H2,1-2H3,(H,23,27)(H,24,25,28)
• InChIKey: UCKNRRAHKXFOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• Synonyms: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217591
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8803402
• LogD (pH = 7.4): 1.5481806
• Log P: 1.5784051
• Molar Refractivity: 111.053 cm^3
• Polarizability: 41.48215 Å^3
• Polar Surface Area: 86.69 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: 1.91
• LOG S: -3.63
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5