N4-[3-(4-methoxyphenyl)propyl]-2-methylpyrimidine-4,6-diamine

• ChemBase ID: 365920
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(nc(cc1NCCCc1ccc(cc1)OC)N)C
• Canonical SMILES: COc1ccc(cc1)CCCNc1cc(N)nc(n1)C
• InChI: InChI=1S/C15H20N4O/c1-11-18-14(16)10-15(19-11)17-9-3-4-12-5-7-13(20-2)8-6-12/h5-8,10H,3-4,9H2,1-2H3,(H3,16,17,18,19)
• InChIKey: BKFHWMLRHFMVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(4-methoxyphenyl)propyl]-2-methylpyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[3-(4-methoxyphenyl)propyl]-2-methylpyrimidine-4,6-diamine
• Synonyms: N-[3-(4-methoxyphenyl)propyl]-2-methylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4482461
• LogD (pH = 7.4): 1.7302346
• Log P: 2.8076682
• Molar Refractivity: 83.2997 cm^3
• Polarizability: 30.13245 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.18
• LOG S: -2.87
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 6