5-{[butyl(furan-2-ylmethyl)amino]methyl}-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 403549
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: c1(ncc(CN(Cc2occc2)CCCC)cn1)NC(C)C
• Canonical SMILES: CCCCN(Cc1ccco1)Cc1cnc(nc1)NC(C)C
• InChI: InChI=1S/C17H26N4O/c1-4-5-8-21(13-16-7-6-9-22-16)12-15-10-18-17(19-11-15)20-14(2)3/h6-7,9-11,14H,4-5,8,12-13H2,1-3H3,(H,18,19,20)
• InChIKey: VLZDQVXPRSPYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[butyl(furan-2-ylmethyl)amino]methyl}-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[butyl(furan-2-ylmethyl)amino]methyl}-N-isopropylpyrimidin-2-amine
• Synonyms: 5-{[butyl(2-furylmethyl)amino]methyl}-N-isopropylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.503513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72228277
• LogD (pH = 7.4): 2.458882
• Log P: 3.024698
• Molar Refractivity: 91.4493 cm^3
• Polarizability: 34.230194 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -3.56
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 9