1-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}butan-2-ol

• ChemBase ID: 484187
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCC(O)CC
• Canonical SMILES: CCC(CNc1cc(nc(n1)C)C1CCNCC1)O
• InChI: InChI=1S/C14H24N4O/c1-3-12(19)9-16-14-8-13(17-10(2)18-14)11-4-6-15-7-5-11/h8,11-12,15,19H,3-7,9H2,1-2H3,(H,16,17,18)
• InChIKey: XRIZIEQWPZYWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}butan-2-ol
• IUPAC Traditional name: 1-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}butan-2-ol
• Synonyms: 1-[(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)amino]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890337
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3031678
• LogD (pH = 7.4): -1.3322779
• Log P: 1.1664265
• Molar Refractivity: 78.1122 cm^3
• Polarizability: 29.35108 Å^3
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.1
• LOG S: -1.06
• Polar Surface Area: 70.07 Å^2
• Rotatable Bonds: 5