N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase ID: 561572
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: n1(c(ncc1)CC)CCCNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCCCn1ccnc1CC
• InChI: InChI=1S/C14H21N5O/c1-3-14-16-6-8-19(14)7-4-5-15-13-9-12(10-20-2)17-11-18-13/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,15,17,18)
• InChIKey: POYUBPTXIVMEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(2-ethylimidazol-1-yl)propyl]-6-(methoxymethyl)pyrimidin-4-amine
• Synonyms: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-6-(methoxymethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14628325
• LogD (pH = 7.4): 0.66646993
• Log P: 0.864707
• Molar Refractivity: 80.148 cm^3
• Polarizability: 29.510813 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.19
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 8