N,N-dimethyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine

• ChemBase ID: 586465
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)nccc1N(C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nccc(n1)N(C)C)C
• InChI: InChI=1S/C16H22N6/c1-11(2)7-14-18-8-12-9-22(10-13(12)19-14)16-17-6-5-15(20-16)21(3)4/h5-6,8,11H,7,9-10H2,1-4H3
• InChIKey: YPLWPTJVWWWVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine
• IUPAC Traditional name: N,N-dimethyl-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine
• Synonyms: 2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N,N-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1627834
• LogD (pH = 7.4): 3.1529636
• Log P: 3.2590165
• Molar Refractivity: 89.5492 cm^3
• Polarizability: 32.538006 Å^3
• Polar Surface Area: 58.04 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: 2.51
• LOG S: -3.52
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4