N,N-dimethyl-2-{2-[({3-[(pyridin-3-yl)amino]propyl}carbamoyl)amino]phenyl}acetamide

• ChemBase ID: 560336
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C(=O)(Cc1c(NC(=O)NCCCNc2cnccc2)cccc1)N(C)C
• Canonical SMILES: O=C(Nc1ccccc1CC(=O)N(C)C)NCCCNc1cccnc1
• InChI: InChI=1S/C19H25N5O2/c1-24(2)18(25)13-15-7-3-4-9-17(15)23-19(26)22-12-6-11-21-16-8-5-10-20-14-16/h3-5,7-10,14,21H,6,11-13H2,1-2H3,(H2,22,23,26)
• InChIKey: YQJMPMRWCJUPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{2-[({3-[(pyridin-3-yl)amino]propyl}carbamoyl)amino]phenyl}acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[2-({[3-(pyridin-3-ylamino)propyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: N,N-dimethyl-2-{2-[({[3-(pyridin-3-ylamino)propyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.189184
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.18683381
• LogD (pH = 7.4): 0.4896413
• Log P: 0.49603084
• Molar Refractivity: 104.4089 cm^3
• Polarizability: 38.43758 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.4
• LOG S: -2.76
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 8