3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase ID: 518112
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(N1[C@@H](CO)CCC1)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: OC[C@H]1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H20N4O4S/c22-11-15-4-2-8-21(15)26(24,25)16-5-1-3-13(9-16)17(23)19-10-14-6-7-18-12-20-14/h1,3,5-7,9,12,15,22H,2,4,8,10-11H2,(H,19,23)/t15-/m1/s1
• InChIKey: QYOMRPZEEJHWJW-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide
• Synonyms: 3-{[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-N-(pyrimidin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.786236
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.24118084
• LogD (pH = 7.4): -0.2411582
• Log P: -0.24115776
• Molar Refractivity: 96.2426 cm^3
• Polarizability: 37.256157 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.54
• LOG S: -2.79
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 5