{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}(benzyl)amine

• ChemBase ID: 575209
• Molecular Formular: C21H30N4
• Molecular Mass: 338.4897
• Monoisotopic Mass: 338.24704698
• SMILES: c1(nc(c(cn1)C(NCc1ccccc1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NCc1ccccc1
• InChI: InChI=1S/C21H30N4/c1-17(22-15-19-11-7-6-8-12-19)20-16-23-21(24-18(20)2)25-13-9-4-3-5-10-14-25/h6-8,11-12,16-17,22H,3-5,9-10,13-15H2,1-2H3
• InChIKey: LBCGMDFJCDWYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}(benzyl)amine
• IUPAC Traditional name: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}(benzyl)amine
• Synonyms: 1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]-N-benzylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5337245
• LogD (pH = 7.4): 3.1706994
• Log P: 4.406836
• Molar Refractivity: 105.3118 cm^3
• Polarizability: 40.274147 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.19
• LOG S: -4.88
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5