3-[(5-ethylpyrimidin-2-yl)amino]-3-(4-methylphenyl)propan-1-ol

• ChemBase ID: 578812
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: c1(NC(c2ccc(cc2)C)CCO)ncc(cn1)CC
• Canonical SMILES: OCCC(c1ccc(cc1)C)Nc1ncc(cn1)CC
• InChI: InChI=1S/C16H21N3O/c1-3-13-10-17-16(18-11-13)19-15(8-9-20)14-6-4-12(2)5-7-14/h4-7,10-11,15,20H,3,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: OIHIAMFRTXGGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8250759
• LogD (pH = 7.4): 2.826787
• Log P: 2.826809
• Molar Refractivity: 82.986 cm^3
• Polarizability: 30.78457 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -3.74
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6