2-methoxy-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile

• ChemBase ID: 750391
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: N1(c2c(c(ncc2)OC)C#N)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: N#Cc1c(OC)nccc1N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C17H19N5O/c1-11(2)6-16-20-8-12-9-22(10-14(12)21-16)15-4-5-19-17(23-3)13(15)7-18/h4-5,8,11H,6,9-10H2,1-3H3
• InChIKey: YADRGTDMNHOYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyridine-3-carbonitrile
• Synonyms: 4-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-methoxynicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8251693
• LogD (pH = 7.4): 2.8269207
• Log P: 2.826943
• Molar Refractivity: 88.5382 cm^3
• Polarizability: 32.968575 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.22
• LOG S: -3.62
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 4