2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-chloro-3-fluoropyridine

• ChemBase ID: 711802
• Molecular Formular: C15H16ClFN4
• Molecular Mass: 306.7657432
• Monoisotopic Mass: 306.10475243
• SMILES: N1(c2ncc(cc2F)Cl)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Clc1cnc(c(c1)F)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C15H16ClFN4/c1-15(2,3)14-19-5-9-7-21(8-12(9)20-14)13-11(17)4-10(16)6-18-13/h4-6H,7-8H2,1-3H3
• InChIKey: KQUNBXIFPQLDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-chloro-3-fluoropyridine
• IUPAC Traditional name: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-chloro-3-fluoropyridine
• Synonyms: 2-tert-butyl-6-(5-chloro-3-fluoropyridin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2788167
• LogD (pH = 7.4): 4.2789764
• Log P: 4.2789783
• Molar Refractivity: 81.3005 cm^3
• Polarizability: 30.197325 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -3.27
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2