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

• ChemBase ID: 772589
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(c2nc(c3c(n2)CNC3)N2CC(C(=O)N)CCC2)c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)C1CCCN(C1)c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N6O/c21-18(27)12-4-3-7-26(11-12)20-15-8-22-10-17(15)24-19(25-20)14-9-23-16-6-2-1-5-13(14)16/h1-2,5-6,9,12,22-23H,3-4,7-8,10-11H2,(H2,21,27)
• InChIKey: AUKBHENWAKSWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.581771
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.08103381
• LogD (pH = 7.4): 1.7620909
• Log P: 2.198792
• Molar Refractivity: 115.2925 cm^3
• Polarizability: 41.174156 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.36
• LOG S: -2.85
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 3