4-[(1S,2R)-2-[(5,6-dimethylpyrimidin-4-yl)amino]-1-hydroxypropyl]phenol

• ChemBase ID: 332461
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(c(c(ncn1)C)C)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)Nc1ncnc(c1C)C
• InChI: InChI=1S/C15H19N3O2/c1-9-10(2)16-8-17-15(9)18-11(3)14(20)12-4-6-13(19)7-5-12/h4-8,11,14,19-20H,1-3H3,(H,16,17,18)/t11-,14-/m1/s1
• InChIKey: IBOSTTJOXZCWDU-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R)-2-[(5,6-dimethylpyrimidin-4-yl)amino]-1-hydroxypropyl]phenol
• IUPAC Traditional name: 4-[(1S,2R)-2-[(5,6-dimethylpyrimidin-4-yl)amino]-1-hydroxypropyl]phenol
• Synonyms: 4-{(1S*,2R*)-2-[(5,6-dimethylpyrimidin-4-yl)amino]-1-hydroxypropyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471476
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4512376
• LogD (pH = 7.4): 1.9525762
• Log P: 1.9689106
• Molar Refractivity: 79.8371 cm^3
• Polarizability: 29.541464 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.04
• LOG S: -1.69
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4