6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N-dimethylpyrimidin-4-amine

• ChemBase ID: 777076
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: N1(c2cc(ncn2)N(C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CN(c1ncnc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C16H22N6/c1-16(2,3)15-17-7-11-8-22(9-12(11)20-15)14-6-13(21(4)5)18-10-19-14/h6-7,10H,8-9H2,1-5H3
• InChIKey: QDDQZYONPSOZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N-dimethylpyrimidin-4-amine
• IUPAC Traditional name: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N-dimethylpyrimidin-4-amine
• Synonyms: 6-(2-tert-butyl-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): 2.3039365
• LogD (pH = 7.4): 3.5054753
• Log P: 3.616639
• Molar Refractivity: 89.8426 cm^3
• Polarizability: 32.533096 Å^3
• Polar Surface Area: 58.04 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: 1.43
• LOG S: -2.6
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 3