(1-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperidin-2-yl)methanol

• ChemBase ID: 329027
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: C(=O)(N1C(CO)CCCC1)c1cnc(nc1)NC(C)C
• Canonical SMILES: OCC1CCCCN1C(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C14H22N4O2/c1-10(2)17-14-15-7-11(8-16-14)13(20)18-6-4-3-5-12(18)9-19/h7-8,10,12,19H,3-6,9H2,1-2H3,(H,15,16,17)
• InChIKey: ICMBBYMZNGIRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}piperidin-2-yl)methanol
• IUPAC Traditional name: {1-[2-(isopropylamino)pyrimidine-5-carbonyl]piperidin-2-yl}methanol
• Synonyms: (1-{[2-(isopropylamino)pyrimidin-5-yl]carbonyl}piperidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6640005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49262542
• LogD (pH = 7.4): 0.49270517
• Log P: 0.4927062
• Molar Refractivity: 79.0058 cm^3
• Polarizability: 29.009886 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.72
• LOG S: -1.93
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4