2-(dimethylamino)-N-[3-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 816626
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(NC(=O)CN(C)C)ccc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1cccc(c1)NC(=O)CN(C)C
• InChI: InChI=1S/C18H26N6O2/c1-5-15(16-9-10-19-24(16)4)22-18(26)21-14-8-6-7-13(11-14)20-17(25)12-23(2)3/h6-11,15H,5,12H2,1-4H3,(H,20,25)(H2,21,22,26)
• InChIKey: XVXKETXZKPNUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[3-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[3-({[1-(2-methylpyrazol-3-yl)propyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: N~2~,N~2~-dimethyl-N~1~-{3-[({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}carbonyl)amino]phenyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.939011
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.41126794
• LogD (pH = 7.4): 1.0482618
• Log P: 1.2417272
• Molar Refractivity: 115.1227 cm^3
• Polarizability: 38.286476 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.42
• LOG S: -2.17
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 7