1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 362026
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1ccc(=O)n(n1)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23-13-10-18(11-14-23)16-25(15-12-17-6-4-3-5-7-17)21(27)19-8-9-20(26)24(2)22-19/h3-9,18H,10-16H2,1-2H3
• InChIKey: BJGUPBDPDMYJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[(1-methylpiperidin-4-yl)methyl]-6-oxo-N-(2-phenylethyl)pyridazine-3-carboxamide
• Synonyms: 1-methyl-N-[(1-methyl-4-piperidinyl)methyl]-6-oxo-N-(2-phenylethyl)-1,6-dihydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1495018
• LogD (pH = 7.4): 0.46504602
• Log P: 2.0273232
• Molar Refractivity: 108.3813 cm^3
• Polarizability: 40.922523 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.72
• LOG S: -2.61
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6