2-(2-methyl-1H-imidazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}propanamide

• ChemBase ID: 703302
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C(n2c(ncc2)C)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O2/c1-13(24-9-6-19-14(24)2)18(26)20-11-15-4-7-23(8-5-15)16-10-17(25)22(3)21-12-16/h6,9-10,12-13,15H,4-5,7-8,11H2,1-3H3,(H,20,26)
• InChIKey: KKNAJACSLYOVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}propanamide
• IUPAC Traditional name: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(2-methylimidazol-1-yl)propanamide
• Synonyms: 2-(2-methyl-1H-imidazol-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.172772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4349668
• LogD (pH = 7.4): -0.6446458
• Log P: -0.43543857
• Molar Refractivity: 100.4804 cm^3
• Polarizability: 37.30436 Å^3
• Polar Surface Area: 82.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.01
• LOG S: -2.26
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5