3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase ID: 382596
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(N1CC(CC1)OC)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: COC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H20N4O4S/c1-25-15-6-8-21(11-15)26(23,24)16-4-2-3-13(9-16)17(22)19-10-14-5-7-18-12-20-14/h2-5,7,9,12,15H,6,8,10-11H2,1H3,(H,19,22)
• InChIKey: KSHWXSQGOYZORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3-methoxypyrrolidin-1-ylsulfonyl)-N-(pyrimidin-4-ylmethyl)benzamide
• Synonyms: 3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(pyrimidin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81037
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.115417
• LogD (pH = 7.4): -0.11539436
• Log P: -0.115393914
• Molar Refractivity: 96.3492 cm^3
• Polarizability: 37.32562 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.44
• LOG S: -2.88
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5