N4-ethyl-N2-(furan-3-ylmethyl)-N2,N4-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 673203
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: n1c(N(Cc2cocc2)C)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N(Cc1cocc1)C)C
• InChI: InChI=1S/C13H18N4O/c1-4-16(2)12-5-7-14-13(15-12)17(3)9-11-6-8-18-10-11/h5-8,10H,4,9H2,1-3H3
• InChIKey: UKPBVFPEIRHANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-ethyl-N2-(furan-3-ylmethyl)-N2,N4-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-ethyl-N2-(furan-3-ylmethyl)-N2,N4-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-ethyl-N~2~-(3-furylmethyl)-N~2~,N~4~-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.589181
• LogD (pH = 7.4): 2.6359975
• Log P: 2.7605934
• Molar Refractivity: 73.7136 cm^3
• Polarizability: 26.479172 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -3.54
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5