1-[(5,6-dimethylpyrimidin-4-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol

• ChemBase ID: 629081
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(c(ncnc1C)NCC(COc1cc(OC)ccc1)O)C
• Canonical SMILES: COc1cccc(c1)OCC(CNc1ncnc(c1C)C)O
• InChI: InChI=1S/C16H21N3O3/c1-11-12(2)18-10-19-16(11)17-8-13(20)9-22-15-6-4-5-14(7-15)21-3/h4-7,10,13,20H,8-9H2,1-3H3,(H,17,18,19)
• InChIKey: HLBPAEAUWQYHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5,6-dimethylpyrimidin-4-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol
• IUPAC Traditional name: 1-[(5,6-dimethylpyrimidin-4-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol
• Synonyms: 1-[(5,6-dimethylpyrimidin-4-yl)amino]-3-(3-methoxyphenoxy)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071583
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.082088
• LogD (pH = 7.4): 1.6043345
• Log P: 1.6178061
• Molar Refractivity: 85.8402 cm^3
• Polarizability: 32.14812 Å^3
• Polar Surface Area: 76.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -2.63
• Polar Surface Area: 76.5 Å^2
• Rotatable Bonds: 7