{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}(2,1,3-benzoxadiazol-5-ylmethyl)amine

• ChemBase ID: 522230
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: c1(nc(c(cn1)C(NCc1cc2c(non2)cc1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C21H28N6O/c1-15(22-13-17-8-9-19-20(12-17)26-28-25-19)18-14-23-21(24-16(18)2)27-10-6-4-3-5-7-11-27/h8-9,12,14-15,22H,3-7,10-11,13H2,1-2H3
• InChIKey: DXOQZVNZTKKWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}(2,1,3-benzoxadiazol-5-ylmethyl)amine
• IUPAC Traditional name: {1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}(2,1,3-benzoxadiazol-5-ylmethyl)amine
• Synonyms: 1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]-N-(2,1,3-benzoxadiazol-5-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0029725
• LogD (pH = 7.4): 2.6967027
• Log P: 3.7568586
• Molar Refractivity: 111.3886 cm^3
• Polarizability: 42.886467 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.81
• LOG S: -4.39
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 5