3-{methyl[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}propane-1,2-diol

• ChemBase ID: 744665
• Molecular Formular: C12H21N3O2
• Molecular Mass: 239.31404
• Monoisotopic Mass: 239.16337693
• SMILES: c1(nc(nc(c1)C(C)C)C)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1cc(nc(n1)C)C(C)C)C)O
• InChI: InChI=1S/C12H21N3O2/c1-8(2)11-5-12(14-9(3)13-11)15(4)6-10(17)7-16/h5,8,10,16-17H,6-7H2,1-4H3
• InChIKey: CKSXQTGYIOROND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}propane-1,2-diol
• IUPAC Traditional name: 3-[(6-isopropyl-2-methylpyrimidin-4-yl)(methyl)amino]propane-1,2-diol
• Synonyms: 3-[(6-isopropyl-2-methylpyrimidin-4-yl)(methyl)amino]propane-1,2-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.23

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.984911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25879693
• LogD (pH = 7.4): 1.3708135
• Log P: 1.4466817
• Molar Refractivity: 68.1365 cm^3
• Polarizability: 25.50508 Å^3
• Polar Surface Area: 69.48 Å^2