1-methanesulfonyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 581418
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: S(=O)(=O)(N1C(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C18H22N4O4S/c1-13-7-8-15(12-20-13)26-18-14(5-3-9-19-18)11-21-17(23)16-6-4-10-22(16)27(2,24)25/h3,5,7-9,12,16H,4,6,10-11H2,1-2H3,(H,21,23)
• InChIKey: IUZFZFDLXQKSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-methanesulfonyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• Synonyms: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1-(methylsulfonyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19716863
• LogD (pH = 7.4): -0.062233806
• Log P: -0.060183726
• Molar Refractivity: 99.3947 cm^3
• Polarizability: 39.365253 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: -0.02
• LOG S: -3.34
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 5