1-[(6-ethylpyrimidin-4-yl)amino]-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 438453
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: n1c(cc(nc1)CC)NCC(CN1CCCCC1)O
• Canonical SMILES: CCc1ncnc(c1)NCC(CN1CCCCC1)O
• InChI: InChI=1S/C14H24N4O/c1-2-12-8-14(17-11-16-12)15-9-13(19)10-18-6-4-3-5-7-18/h8,11,13,19H,2-7,9-10H2,1H3,(H,15,16,17)
• InChIKey: GJSABSWTHBFVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-ethylpyrimidin-4-yl)amino]-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[(6-ethylpyrimidin-4-yl)amino]-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[(6-ethylpyrimidin-4-yl)amino]-3-piperidin-1-ylpropan-2-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.69
• LOG S: -2.42
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -2.3500679
• LogD (pH = 7.4): -0.2178806
• Log P: 1.1875528
• Molar Refractivity: 78.5716 cm^3
• Polarizability: 29.428017 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.5089655
• H Acceptors: 5
• H Donor: 2