N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase ID: 408788
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: N1=C(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H22N6O2/c1-25(12-9-15-6-2-3-10-20-15)18-14(5-4-11-21-18)13-22-19(27)16-7-8-17(26)24-23-16/h2-6,10-11H,7-9,12-13H2,1H3,(H,22,27)(H,24,26)
• InChIKey: HNLMGMQKYNOAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• Synonyms: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.636375
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.02376719
• LogD (pH = 7.4): 0.95818603
• Log P: 0.9886154
• Molar Refractivity: 101.7119 cm^3
• Polarizability: 38.196064 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -4.88
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 7