3-{[6-(methoxymethyl)pyrimidin-4-yl](methyl)amino}-1-phenylpropan-1-ol

• ChemBase ID: 685416
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(cc(ncn1)COC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: COCc1ncnc(c1)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C16H21N3O2/c1-19(16-10-14(11-21-2)17-12-18-16)9-8-15(20)13-6-4-3-5-7-13/h3-7,10,12,15,20H,8-9,11H2,1-2H3
• InChIKey: LIWZCJDTUWOVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(methoxymethyl)pyrimidin-4-yl](methyl)amino}-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-{[6-(methoxymethyl)pyrimidin-4-yl](methyl)amino}-1-phenylpropan-1-ol
• Synonyms: 3-[[6-(methoxymethyl)pyrimidin-4-yl](methyl)amino]-1-phenylpropan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.19
• Polar Surface Area: 58.48 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.442725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8500968
• LogD (pH = 7.4): 1.8634108
• Log P: 1.8635833
• Molar Refractivity: 83.9498 cm^3
• Polarizability: 31.618357 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 7