4-[4-(benzyloxy)butyl]-6-methylpyrimidin-2-amine

• ChemBase ID: 656852
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1(nc(cc(n1)CCCCOCc1ccccc1)C)N
• Canonical SMILES: Cc1cc(CCCCOCc2ccccc2)nc(n1)N
• InChI: InChI=1S/C16H21N3O/c1-13-11-15(19-16(17)18-13)9-5-6-10-20-12-14-7-3-2-4-8-14/h2-4,7-8,11H,5-6,9-10,12H2,1H3,(H2,17,18,19)
• InChIKey: OMNVPGTUXGNGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzyloxy)butyl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(benzyloxy)butyl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[4-(benzyloxy)butyl]-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.97926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5015886
• LogD (pH = 7.4): 2.680089
• Log P: 2.68293
• Molar Refractivity: 81.6731 cm^3
• Polarizability: 30.855896 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -3.72
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 7