N,N,2-trimethyl-3-[({3-[(5-methylpyridin-2-yl)amino]propyl}carbamoyl)amino]benzamide

• ChemBase ID: 774368
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(c1c(c(NC(=O)NCCCNc2ncc(cc2)C)ccc1)C)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)N(C)C)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C20H27N5O2/c1-14-9-10-18(23-13-14)21-11-6-12-22-20(27)24-17-8-5-7-16(15(17)2)19(26)25(3)4/h5,7-10,13H,6,11-12H2,1-4H3,(H,21,23)(H2,22,24,27)
• InChIKey: AUVUOCZKHSXOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-trimethyl-3-[({3-[(5-methylpyridin-2-yl)amino]propyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: N,N,2-trimethyl-3-[({3-[(5-methylpyridin-2-yl)amino]propyl}carbamoyl)amino]benzamide
• Synonyms: N,N,2-trimethyl-3-{[({3-[(5-methylpyridin-2-yl)amino]propyl}amino)carbonyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.437398
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.91789204
• LogD (pH = 7.4): 1.9901532
• Log P: 2.1371658
• Molar Refractivity: 110.7534 cm^3
• Polarizability: 39.91115 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.78
• LOG S: -3.41
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 7