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

• ChemBase ID: 690839
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C17H22N6O2S/c1-26(24,25)22-13-4-7-23(8-5-13)17-14-10-19-11-15(14)20-16(21-17)12-3-2-6-18-9-12/h2-3,6,9,13,19,22H,4-5,7-8,10-11H2,1H3
• InChIKey: WFNQDLLYVXCYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525058
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.9528366
• LogD (pH = 7.4): -0.26342088
• Log P: 0.1742062
• Molar Refractivity: 110.4256 cm^3
• Polarizability: 39.176693 Å^3
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.11
• LOG S: -1.28
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 3