2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 568212
• Molecular Formular: C14H14N4
• Molecular Mass: 238.28776
• Monoisotopic Mass: 238.12184647
• SMILES: c1(nc2c([nH]1)cccc2)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C14H14N4/c1-9(2)13-15-8-7-12(18-13)14-16-10-5-3-4-6-11(10)17-14/h3-9H,1-2H3,(H,16,17)
• InChIKey: KDJYVXJUJADVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-isopropylpyrimidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-isopropylpyrimidin-4-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.395284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5049877
• LogD (pH = 7.4): 3.5049136
• Log P: 3.5052943
• Molar Refractivity: 80.1882 cm^3
• Polarizability: 28.638433 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.52
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2