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

• ChemBase ID: 747451
• Molecular Formular: C15H19FN6
• Molecular Mass: 302.3499632
• Monoisotopic Mass: 302.16552286
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H19FN6/c1-15(2,3)13-18-5-9-7-22(8-11(9)20-13)14-19-6-10(16)12(17-4)21-14/h5-6H,7-8H2,1-4H3,(H,17,19,21)
• InChIKey: VMZCCMQCDVUTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-fluoro-N-methylpyrimidin-4-amine
• IUPAC Traditional name: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-fluoro-N-methylpyrimidin-4-amine
• Synonyms: 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-5-fluoro-N-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.677485
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0290353
• LogD (pH = 7.4): 3.1566775
• Log P: 3.1586015
• Molar Refractivity: 85.4567 cm^3
• Polarizability: 30.403692 Å^3
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.7
• Polar Surface Area: 66.83 Å^2
• Rotatable Bonds: 3