3-[(6-methoxypyrimidin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

• ChemBase ID: 840765
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(cc(ncn1)OC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: COc1ncnc(c1)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C15H19N3O2/c1-18(14-10-15(20-2)17-11-16-14)9-8-13(19)12-6-4-3-5-7-12/h3-7,10-11,13,19H,8-9H2,1-2H3
• InChIKey: GVMUJJFESJZYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.343121
• Molar Refractivity: 79.6816 cm^3
• Polarizability: 29.768888 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.442725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2682815
• LogD (pH = 7.4): 2.342092

供应商提供(Chembridge)

• Log P: 2.75
• LOG S: -3.54
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1