1-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}butan-2-ol

• ChemBase ID: 647272
• Molecular Formular: C11H20N4O
• Molecular Mass: 224.3027
• Monoisotopic Mass: 224.16371128
• SMILES: n1c(cc(nc1C)CCN)NCC(O)CC
• Canonical SMILES: NCCc1cc(NCC(CC)O)nc(n1)C
• InChI: InChI=1S/C11H20N4O/c1-3-10(16)7-13-11-6-9(4-5-12)14-8(2)15-11/h6,10,16H,3-5,7,12H2,1-2H3,(H,13,14,15)
• InChIKey: QGMDJHHTEZKECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}butan-2-ol
• IUPAC Traditional name: 1-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}butan-2-ol
• Synonyms: 1-{[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]amino}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890335
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9596388
• LogD (pH = 7.4): -1.7100866
• Log P: 0.4314841
• Molar Refractivity: 65.7397 cm^3
• Polarizability: 24.55783 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.17
• LOG S: 0.03
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 6