N-[3-(cyclohexyloxy)propyl]-4-methylpyrimidin-2-amine

• ChemBase ID: 777211
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: c1(nc(ccn1)C)NCCCOC1CCCCC1
• Canonical SMILES: Cc1ccnc(n1)NCCCOC1CCCCC1
• InChI: InChI=1S/C14H23N3O/c1-12-8-10-16-14(17-12)15-9-5-11-18-13-6-3-2-4-7-13/h8,10,13H,2-7,9,11H2,1H3,(H,15,16,17)
• InChIKey: QUWJONHZKMYOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexyloxy)propyl]-4-methylpyrimidin-2-amine
• IUPAC Traditional name: N-[3-(cyclohexyloxy)propyl]-4-methylpyrimidin-2-amine
• Synonyms: N-[3-(cyclohexyloxy)propyl]-4-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.967391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1169481
• LogD (pH = 7.4): 2.1445603
• Log P: 2.1449246
• Molar Refractivity: 74.3767 cm^3
• Polarizability: 27.977743 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -3.55
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 6