2-chloro-4-({[2-(1-methylpyrrolidin-2-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase ID: 730683
• Molecular Formular: C15H21ClN4O2
• Molecular Mass: 324.80584
• Monoisotopic Mass: 324.13530361
• SMILES: c1(c(cc(NC(=O)NCCC2N(CCC2)C)cc1)Cl)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N)NCCC1CCCN1C
• InChI: InChI=1S/C15H21ClN4O2/c1-20-8-2-3-11(20)6-7-18-15(22)19-10-4-5-12(14(17)21)13(16)9-10/h4-5,9,11H,2-3,6-8H2,1H3,(H2,17,21)(H2,18,19,22)
• InChIKey: PUIRTYICMNDZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({[2-(1-methylpyrrolidin-2-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-chloro-4-({[2-(1-methylpyrrolidin-2-yl)ethyl]carbamoyl}amino)benzamide
• Synonyms: 2-chloro-4-[({[2-(1-methylpyrrolidin-2-yl)ethyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.595083
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.227225
• LogD (pH = 7.4): -0.80229574
• Log P: 1.0999405
• Molar Refractivity: 88.4733 cm^3
• Polarizability: 32.951447 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.51
• LOG S: -2.86
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5