3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2,2-dimethylpropan-1-ol

• ChemBase ID: 501817
• Molecular Formular: C16H22N4O
• Molecular Mass: 286.37208
• Monoisotopic Mass: 286.17936134
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCC(CO)(C)C
• Canonical SMILES: OCC(CNc1nccc(n1)c1ccc(nc1C)C)(C)C
• InChI: InChI=1S/C16H22N4O/c1-11-5-6-13(12(2)19-11)14-7-8-17-15(20-14)18-9-16(3,4)10-21/h5-8,21H,9-10H2,1-4H3,(H,17,18,20)
• InChIKey: XJDBLCFDHZVECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2,2-dimethylpropan-1-ol
• IUPAC Traditional name: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2,2-dimethylpropan-1-ol
• Synonyms: 3-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2,2-dimethylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.923439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1302549
• LogD (pH = 7.4): 1.6095487
• Log P: 1.6209761
• Molar Refractivity: 84.5694 cm^3
• Polarizability: 33.09684 Å^3
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -2.9
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 5