N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-ethyl-3-methylpiperidine-3-carboxamide

• ChemBase ID: 691220
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: C1(C(=O)NCCc2nc(cc(n2)O)N)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C15H25N5O2/c1-3-20-8-4-6-15(2,10-20)14(22)17-7-5-12-18-11(16)9-13(21)19-12/h9H,3-8,10H2,1-2H3,(H,17,22)(H3,16,18,19,21)
• InChIKey: AWFYXJZYODGEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• Synonyms: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-1-ethyl-3-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.121192
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1298494
• LogD (pH = 7.4): -0.911949
• Log P: 1.4157666
• Molar Refractivity: 86.9798 cm^3
• Polarizability: 32.564945 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.04
• LOG S: -2.79
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 5