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

• ChemBase ID: 559872
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(c2ncc(C(=O)N3CCCCC3)cc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ccc(cn1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)10-19-22-12-17-13-26(14-18(17)24-19)20-7-6-16(11-23-20)21(27)25-8-4-3-5-9-25/h6-7,11-12,15H,3-5,8-10,13-14H2,1-2H3
• InChIKey: NKUUJWWCFPAZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-(piperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-5-(piperidine-1-carbonyl)pyridine
• Synonyms: 2-isobutyl-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): 3.1436033
• LogD (pH = 7.4): 3.2126148
• Log P: 3.213573
• Molar Refractivity: 107.3672 cm^3
• Polarizability: 39.92286 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.29
• LOG S: -2.97
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4