4-methyl-3-[({2-[(2R)-pyrrolidin-2-yl]ethyl}carbamoyl)amino]benzamide

• ChemBase ID: 574828
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: C(=O)(Nc1cc(C(=O)N)ccc1C)NCC[C@@H]1NCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)N)NCC[C@H]1CCCN1
• InChI: InChI=1S/C15H22N4O2/c1-10-4-5-11(14(16)20)9-13(10)19-15(21)18-8-6-12-3-2-7-17-12/h4-5,9,12,17H,2-3,6-8H2,1H3,(H2,16,20)(H2,18,19,21)/t12-/m1/s1
• InChIKey: JVRSUTNXDPSMHB-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[({2-[(2R)-pyrrolidin-2-yl]ethyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: 4-methyl-3-[({2-[(2R)-pyrrolidin-2-yl]ethyl}carbamoyl)amino]benzamide
• Synonyms: 4-methyl-3-{[({2-[(2R)-pyrrolidin-2-yl]ethyl}amino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361743
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -2.614418
• LogD (pH = 7.4): -2.5207586
• Log P: 0.6262693
• Molar Refractivity: 83.415 cm^3
• Polarizability: 30.955856 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.84
• LOG S: -2.04
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 5