5-[1-(oxan-4-ylmethyl)-1H-imidazol-2-yl]-N-propylpyrimidin-2-amine

• ChemBase ID: 474135
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(n(ccn1)CC1CCOCC1)c1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)c1nccn1CC1CCOCC1
• InChI: InChI=1S/C16H23N5O/c1-2-5-18-16-19-10-14(11-20-16)15-17-6-7-21(15)12-13-3-8-22-9-4-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,18,19,20)
• InChIKey: CPKKRDDOXKENCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(oxan-4-ylmethyl)-1H-imidazol-2-yl]-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-[1-(oxan-4-ylmethyl)imidazol-2-yl]-N-propylpyrimidin-2-amine
• Synonyms: N-propyl-5-[1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazol-2-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.62308
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2057699
• LogD (pH = 7.4): 1.6217586
• Log P: 1.6323931
• Molar Refractivity: 98.3813 cm^3
• Polarizability: 33.21791 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.25