1-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-3-(4-methoxyphenoxy)propan-2-ol

• ChemBase ID: 574397
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1c(nc(c(c1)C)CC)NCC(COc1ccc(cc1)OC)O
• Canonical SMILES: CCc1nc(NCC(COc2ccc(cc2)OC)O)ncc1C
• InChI: InChI=1S/C17H23N3O3/c1-4-16-12(2)9-18-17(20-16)19-10-13(21)11-23-15-7-5-14(22-3)6-8-15/h5-9,13,21H,4,10-11H2,1-3H3,(H,18,19,20)
• InChIKey: PJXPMPBLHCDFTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-3-(4-methoxyphenoxy)propan-2-ol
• IUPAC Traditional name: 1-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-3-(4-methoxyphenoxy)propan-2-ol
• Synonyms: 1-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-3-(4-methoxyphenoxy)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.04334
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3898268
• LogD (pH = 7.4): 2.402506
• Log P: 2.4026704
• Molar Refractivity: 90.0996 cm^3
• Polarizability: 33.987713 Å^3
• Polar Surface Area: 76.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -3.89
• Polar Surface Area: 76.5 Å^2
• Rotatable Bonds: 8