(1-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}piperidin-3-yl)methanol

• ChemBase ID: 822955
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C17H28N4O/c1-13-10-16(15-5-2-6-15)20-17(19-13)18-7-9-21-8-3-4-14(11-21)12-22/h10,14-15,22H,2-9,11-12H2,1H3,(H,18,19,20)
• InChIKey: KFCNMYPERLRFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}piperidin-3-yl)methanol
• Synonyms: (1-{2-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]ethyl}piperidin-3-yl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.27
• LOG S: -2.35
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.2373452
• LogD (pH = 7.4): 0.53777224
• Log P: 1.5272664
• Molar Refractivity: 90.5079 cm^3
• Polarizability: 34.149193 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.178969
• H Acceptors: 5
• H Donor: 2