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

• ChemBase ID: 360418
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: c1(nc(c(cn1)C(NCc1occc1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NCc1ccco1
• InChI: InChI=1S/C19H28N4O/c1-15(20-13-17-9-8-12-24-17)18-14-21-19(22-16(18)2)23-10-6-4-3-5-7-11-23/h8-9,12,14-15,20H,3-7,10-11,13H2,1-2H3
• InChIKey: FKPMGYOFBBXTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5626107
• LogD (pH = 7.4): 3.1566024
• Log P: 3.4670825
• Molar Refractivity: 97.7027 cm^3
• Polarizability: 37.1062 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.37
• LOG S: -4.0
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5