3-(azetidine-1-sulfonyl)-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase ID: 518189
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: S(=O)(=O)(N1CCC1)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCC1)NCc1ccncn1
• InChI: InChI=1S/C15H16N4O3S/c20-15(17-10-13-5-6-16-11-18-13)12-3-1-4-14(9-12)23(21,22)19-7-2-8-19/h1,3-6,9,11H,2,7-8,10H2,(H,17,20)
• InChIKey: NLNALLYHBOEWAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-sulfonyl)-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-(azetidine-1-sulfonyl)-N-(pyrimidin-4-ylmethyl)benzamide
• Synonyms: 3-(azetidin-1-ylsulfonyl)-N-(pyrimidin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12820856
• LogD (pH = 7.4): -0.12818591
• Log P: -0.12818548
• Molar Refractivity: 85.6355 cm^3
• Polarizability: 32.933743 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -2.76
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4