6-[(5-ethylpyrimidin-2-yl)amino]-2-methylheptan-2-ol

• ChemBase ID: 492016
• Molecular Formular: C14H25N3O
• Molecular Mass: 251.3678
• Monoisotopic Mass: 251.19976244
• SMILES: c1(ncc(cn1)CC)NC(CCCC(O)(C)C)C
• Canonical SMILES: CCc1cnc(nc1)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C14H25N3O/c1-5-12-9-15-13(16-10-12)17-11(2)7-6-8-14(3,4)18/h9-11,18H,5-8H2,1-4H3,(H,15,16,17)
• InChIKey: KZTVTOVUVPWYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(5-ethylpyrimidin-2-yl)amino]-2-methylheptan-2-ol
• IUPAC Traditional name: 6-[(5-ethylpyrimidin-2-yl)amino]-2-methylheptan-2-ol
• Synonyms: 6-[(5-ethylpyrimidin-2-yl)amino]-2-methylheptan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.03384
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6028674
• LogD (pH = 7.4): 2.604781
• Log P: 2.6048055
• Molar Refractivity: 76.3834 cm^3
• Polarizability: 28.633785 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.06
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 7