N-butyl-N-methyl-3-({[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 320587
• Molecular Formular: C23H26N6O2
• Molecular Mass: 418.49154
• Monoisotopic Mass: 418.2117241
• SMILES: c1(nc2n(c1CNCc1n[nH]c(=O)c3c1cccc3)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCc1n[nH]c(=O)c3c1cccc3)cccc2)C
• InChI: InChI=1S/C23H26N6O2/c1-3-4-12-28(2)23(31)21-19(29-13-8-7-11-20(29)25-21)15-24-14-18-16-9-5-6-10-17(16)22(30)27-26-18/h5-11,13,24H,3-4,12,14-15H2,1-2H3,(H,27,30)
• InChIKey: LUWDQRVSKIXUIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-methyl-3-({[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-butyl-N-methyl-3-({[(4-oxo-3H-phthalazin-1-yl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: N-butyl-N-methyl-3-({[(4-oxo-3,4-dihydro-1-phthalazinyl)methyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.73
• LOG S: -4.13
• Polar Surface Area: 95.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6

JChem

• LogD (pH = 5.5): 0.50874484
• LogD (pH = 7.4): 1.6935596
• Log P: 1.7820042
• Molar Refractivity: 120.8725 cm^3
• Polarizability: 44.799084 Å^3
• Polar Surface Area: 91.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.035915
• H Acceptors: 5
• H Donor: 2