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

• ChemBase ID: 654973
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCC(O)CC
• Canonical SMILES: CCC(CNc1nccc(n1)c1ccc(nc1C)C)O
• InChI: InChI=1S/C15H20N4O/c1-4-12(20)9-17-15-16-8-7-14(19-15)13-6-5-10(2)18-11(13)3/h5-8,12,20H,4,9H2,1-3H3,(H,16,17,19)
• InChIKey: LCTHPLIPHSCAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406451
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0380081
• LogD (pH = 7.4): 1.5170152
• Log P: 1.5284386
• Molar Refractivity: 79.8875 cm^3
• Polarizability: 31.252174 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: 1.86
• LOG S: -2.77
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 5