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

• ChemBase ID: 317389
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: c1(nc(c(cn1)C(NCc1oc(cc1)COC)C)C)N1CCCCCCC1
• Canonical SMILES: COCc1ccc(o1)CNC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C21H32N4O2/c1-16(22-13-18-9-10-19(27-18)15-26-3)20-14-23-21(24-17(20)2)25-11-7-5-4-6-8-12-25/h9-10,14,16,22H,4-8,11-13,15H2,1-3H3
• InChIKey: SQYMEYYJRSONCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 41.476624 Å^3
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4071755
• LogD (pH = 7.4): 2.9779828
• Log P: 3.2628605
• Molar Refractivity: 109.1473 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -4.45