N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}cyclobutanamine

• ChemBase ID: 402147
• Molecular Formular: C18H30N4
• Molecular Mass: 302.4576
• Monoisotopic Mass: 302.24704698
• SMILES: c1(nc(c(cn1)C(NC1CCC1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NC1CCC1
• InChI: InChI=1S/C18H30N4/c1-14(20-16-9-8-10-16)17-13-19-18(21-15(17)2)22-11-6-4-3-5-7-12-22/h13-14,16,20H,3-12H2,1-2H3
• InChIKey: KUZRZCARZINRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47963443
• LogD (pH = 7.4): 1.7998646
• Log P: 3.592496
• Molar Refractivity: 92.5114 cm^3
• Polarizability: 35.455105 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -4.08
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4