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

• ChemBase ID: 693141
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: n1c(nc(cc1NCCCc1occc1)N)C
• Canonical SMILES: Nc1cc(NCCCc2ccco2)nc(n1)C
• InChI: InChI=1S/C12H16N4O/c1-9-15-11(13)8-12(16-9)14-6-2-4-10-5-3-7-17-10/h3,5,7-8H,2,4,6H2,1H3,(H3,13,14,15,16)
• InChIKey: DCZDHLNLMPQWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47828415
• LogD (pH = 7.4): 0.83448654
• Log P: 1.9134089
• Molar Refractivity: 69.3814 cm^3
• Polarizability: 24.492594 Å^3
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.43
• LOG S: -1.97
• Polar Surface Area: 76.97 Å^2
• Rotatable Bonds: 5