1-[2-(propan-2-yl)pyrimidine-5-carbonyl]azocane

• ChemBase ID: 433660
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: C(=O)(c1cnc(nc1)C(C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1ncc(cn1)C(=O)N1CCCCCCC1)C
• InChI: InChI=1S/C15H23N3O/c1-12(2)14-16-10-13(11-17-14)15(19)18-8-6-4-3-5-7-9-18/h10-12H,3-9H2,1-2H3
• InChIKey: DSGOBZRKYUKDIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propan-2-yl)pyrimidine-5-carbonyl]azocane
• IUPAC Traditional name: 1-(2-isopropylpyrimidine-5-carbonyl)azocane
• Synonyms: 1-[(2-isopropylpyrimidin-5-yl)carbonyl]azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6249835
• LogD (pH = 7.4): 2.6249914
• Log P: 2.6249917
• Molar Refractivity: 76.7639 cm^3
• Polarizability: 28.98351 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.72
• LOG S: -2.58
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2