N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 864357
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N(CC1CN(C(=O)C1)C)C
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C)C)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C18H27N5O3/c1-20-11-14(8-16(20)24)12-21(2)18(26)13-23-17(25)9-15(10-19-23)22-6-4-3-5-7-22/h9-10,14H,3-8,11-13H2,1-2H3
• InChIKey: VKHFUZWUWPSXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• Synonyms: N-methyl-N-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-2-(6-oxo-4-piperidin-1-ylpyridazin-1(6H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.645302
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2964201
• LogD (pH = 7.4): -1.2964199
• Log P: -1.2964199
• Molar Refractivity: 99.5888 cm^3
• Polarizability: 37.0043 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.06
• LOG S: -2.24
• Polar Surface Area: 78.75 Å^2
• Rotatable Bonds: 5