3-(4-aminopyrimidin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase ID: 707262
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1c(c2cc(cc(c2)CCC2NCCCC2)O)nccc1N
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nccc(n1)N
• InChI: InChI=1S/C17H22N4O/c18-16-6-8-20-17(21-16)13-9-12(10-15(22)11-13)4-5-14-3-1-2-7-19-14/h6,8-11,14,19,22H,1-5,7H2,(H2,18,20,21)
• InChIKey: PWLOECIQGHVFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminopyrimidin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 3-(4-aminopyrimidin-2-yl)-5-[2-(piperidin-2-yl)ethyl]phenol
• Synonyms: 3-(4-aminopyrimidin-2-yl)-5-(2-piperidin-2-ylethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.403799
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6572452
• LogD (pH = 7.4): 0.3435527
• Log P: 2.0367749
• Molar Refractivity: 99.5444 cm^3
• Polarizability: 34.171696 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.91
• LOG S: -1.42
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 4