N-methyl-3-[3-({methyl[1-(pyridin-3-yl)propyl]carbamoyl}amino)phenyl]propanamide

• ChemBase ID: 786825
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CCC(N(C(=O)Nc1cccc(c1)CCC(=O)NC)C)c1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-4-18(16-8-6-12-22-14-16)24(3)20(26)23-17-9-5-7-15(13-17)10-11-19(25)21-2/h5-9,12-14,18H,4,10-11H2,1-3H3,(H,21,25)(H,23,26)
• InChIKey: BZOILRPSGOEPAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[3-({methyl[1-(pyridin-3-yl)propyl]carbamoyl}amino)phenyl]propanamide
• IUPAC Traditional name: N-methyl-3-[3-({methyl[1-(pyridin-3-yl)propyl]carbamoyl}amino)phenyl]propanamide
• Synonyms: N-methyl-3-[3-({[methyl(1-pyridin-3-ylpropyl)amino]carbonyl}amino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.332097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.201137
• LogD (pH = 7.4): 2.268758
• Log P: 2.2697113
• Molar Refractivity: 103.4171 cm^3
• Polarizability: 39.13077 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -1.31
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7