N,N,3-trimethyl-4-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]benzamide

• ChemBase ID: 734619
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: C(=O)(c1cc(c(NC(=O)NCCNc2c(cncc2)C)cc1)C)N(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C(=O)N(C)C)NCCNc1ccncc1C
• InChI: InChI=1S/C19H25N5O2/c1-13-11-15(18(25)24(3)4)5-6-17(13)23-19(26)22-10-9-21-16-7-8-20-12-14(16)2/h5-8,11-12H,9-10H2,1-4H3,(H,20,21)(H2,22,23,26)
• InChIKey: XBDFZBCKJIBBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,3-trimethyl-4-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: N,N,3-trimethyl-4-[({2-[(3-methylpyridin-4-yl)amino]ethyl}carbamoyl)amino]benzamide
• Synonyms: N,N,3-trimethyl-4-{[({2-[(3-methylpyridin-4-yl)amino]ethyl}amino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.095356
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.49816513
• LogD (pH = 7.4): 0.55054253
• Log P: 1.4827485
• Molar Refractivity: 105.5745 cm^3
• Polarizability: 38.06808 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.55
• LOG S: -3.12
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6