1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 405230
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C17H20N6O/c18-15(24)12-2-1-7-23(10-12)17-13-8-20-9-14(13)21-16(22-17)11-3-5-19-6-4-11/h3-6,12,20H,1-2,7-10H2,(H2,18,24)
• InChIKey: PXFHTGUSTBQTFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.755709
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2821488
• LogD (pH = 7.4): 0.4037097
• Log P: 0.84582597
• Molar Refractivity: 102.0491 cm^3
• Polarizability: 35.057022 Å^3
• Polar Surface Area: 97.03 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: -1.55
• LOG S: -1.55
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3