5-[(2-amino-5-ethylpyrimidin-4-yl)amino]-2,2-dimethylpentan-1-ol

• ChemBase ID: 723599
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: n1c(c(cnc1N)CC)NCCCC(CO)(C)C
• Canonical SMILES: OCC(CCCNc1nc(N)ncc1CC)(C)C
• InChI: InChI=1S/C13H24N4O/c1-4-10-8-16-12(14)17-11(10)15-7-5-6-13(2,3)9-18/h8,18H,4-7,9H2,1-3H3,(H3,14,15,16,17)
• InChIKey: RKLSLIVCFKCLHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-amino-5-ethylpyrimidin-4-yl)amino]-2,2-dimethylpentan-1-ol
• IUPAC Traditional name: 5-[(2-amino-5-ethylpyrimidin-4-yl)amino]-2,2-dimethylpentan-1-ol
• Synonyms: 5-[(2-amino-5-ethylpyrimidin-4-yl)amino]-2,2-dimethylpentan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.586163
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.73226404
• LogD (pH = 7.4): 1.8084214
• Log P: 1.999584
• Molar Refractivity: 76.7912 cm^3
• Polarizability: 27.930975 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.46
• LOG S: -2.68
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 7