6-(methoxymethyl)-N-{2-[2-(propan-2-yloxy)phenyl]ethyl}pyrimidin-4-amine

• ChemBase ID: 822419
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1c(cc(nc1)COC)NCCc1c(OC(C)C)cccc1
• Canonical SMILES: COCc1ncnc(c1)NCCc1ccccc1OC(C)C
• InChI: InChI=1S/C17H23N3O2/c1-13(2)22-16-7-5-4-6-14(16)8-9-18-17-10-15(11-21-3)19-12-20-17/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,18,19,20)
• InChIKey: FOYQCLLCZDMECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-N-{2-[2-(propan-2-yloxy)phenyl]ethyl}pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(2-isopropoxyphenyl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine
• Synonyms: N-[2-(2-isopropoxyphenyl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -3.57

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.686638
• LogD (pH = 7.4): 2.7028549
• Log P: 2.7030659
• Molar Refractivity: 89.2727 cm^3
• Polarizability: 33.4445 Å^3
• Polar Surface Area: 56.27 Å^2