2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-(piperidine-1-carbonyl)pyridine

• ChemBase ID: 683239
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(c2ncc(C(=O)N3CCCCC3)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1ccc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C)N1CCCCC1
• InChI: InChI=1S/C21H27N5O/c1-21(2,3)20-23-12-16-13-26(14-17(16)24-20)18-8-7-15(11-22-18)19(27)25-9-5-4-6-10-25/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3
• InChIKey: RXVVAKREWIHJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-(piperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-(piperidine-1-carbonyl)pyridine
• Synonyms: 2-tert-butyl-6-[5-(piperidin-1-ylcarbonyl)pyridin-2-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5420403
• LogD (pH = 7.4): 3.6110208
• Log P: 3.6119788
• Molar Refractivity: 107.2931 cm^3
• Polarizability: 39.92219 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.8
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3