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

• ChemBase ID: 522152
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1c(c(c(nc1N)CC)C)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: CCc1nc(N)nc(c1C)NCC(COc1cccc(c1)OC)O
• InChI: InChI=1S/C17H24N4O3/c1-4-15-11(2)16(21-17(18)20-15)19-9-12(22)10-24-14-7-5-6-13(8-14)23-3/h5-8,12,22H,4,9-10H2,1-3H3,(H3,18,19,20,21)
• InChIKey: KKPQFTFQZIUAMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071503
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.41139382
• LogD (pH = 7.4): 1.6918272
• Log P: 2.168202
• Molar Refractivity: 95.1135 cm^3
• Polarizability: 35.13393 Å^3
• Polar Surface Area: 102.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.04
• LOG S: -3.21
• Polar Surface Area: 102.52 Å^2
• Rotatable Bonds: 8