5-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 326068
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1cnc(nc1)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1ncc(cn1)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N6O/c1-2-6-18-17(5-1)24-19(25-18)15-12-26(13-15)11-14-8-21-20(22-9-14)23-10-16-4-3-7-27-16/h1-2,5-6,8-9,15-16H,3-4,7,10-13H2,(H,24,25)(H,21,22,23)
• InChIKey: AGFJHRLVQHRCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• Synonyms: 5-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.151771
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.10687188
• LogD (pH = 7.4): 1.4657897
• Log P: 1.6629881
• Molar Refractivity: 105.2969 cm^3
• Polarizability: 40.841644 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.84
• LOG S: -1.57
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 6