{1-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol

• ChemBase ID: 420597
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C17H21N5O/c23-11-12-3-2-6-22(10-12)17-14-8-19-9-15(14)20-16(21-17)13-4-1-5-18-7-13/h1,4-5,7,12,19,23H,2-3,6,8-11H2
• InChIKey: KUWGTHGHBZHUGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl}methanol
• Synonyms: [1-(2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8782043
• LogD (pH = 7.4): 0.8112017
• Log P: 1.2487506
• Molar Refractivity: 100.4425 cm^3
• Polarizability: 34.46791 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: -0.01
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3