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

• ChemBase ID: 532034
• Molecular Formular: C14H16ClN5
• Molecular Mass: 289.76334
• Monoisotopic Mass: 289.10942322
• SMILES: N1(c2ncc(cn2)Cl)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Clc1cnc(nc1)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C14H16ClN5/c1-14(2,3)12-16-4-9-7-20(8-11(9)19-12)13-17-5-10(15)6-18-13/h4-6H,7-8H2,1-3H3
• InChIKey: RVKYFZZEQJSOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 54.8 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -3.23

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3926926
• LogD (pH = 7.4): 3.3928294
• Log P: 3.392831
• Molar Refractivity: 79.5378 cm^3
• Polarizability: 29.628279 Å^3
• Polar Surface Area: 54.8 Å^2