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

• ChemBase ID: 552297
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(nc(c(cn1)C(NCc1oc(cc1)C)C)C)N1CCCCCCC1
• Canonical SMILES: Cc1ccc(o1)CNC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C20H30N4O/c1-15-9-10-18(25-15)13-21-16(2)19-14-22-20(23-17(19)3)24-11-7-5-4-6-8-12-24/h9-10,14,16,21H,4-8,11-13H2,1-3H3
• InChIKey: YSKFTIPLAZEPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7153484
• LogD (pH = 7.4): 3.3300474
• Log P: 3.6666439
• Molar Refractivity: 102.8524 cm^3
• Polarizability: 38.87227 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: 3.86
• LOG S: -4.84
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5