N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 618605
• Molecular Formular: C18H26N6O2S
• Molecular Mass: 390.50304
• Monoisotopic Mass: 390.1837951
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C18H26N6O2S/c1-14-20-15(13-27-14)11-22(3)18(26)12-24-17(25)9-16(10-19-24)23-6-4-5-21(2)7-8-23/h9-10,13H,4-8,11-12H2,1-3H3
• InChIKey: MWBGOHKKZSUZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1-yl]acetamide
• Synonyms: N-methyl-2-[4-(4-methyl-1,4-diazepan-1-yl)-6-oxopyridazin-1(6H)-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.587529
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.9151666
• LogD (pH = 7.4): -2.2646675
• Log P: -0.7843989
• Molar Refractivity: 106.907 cm^3
• Polarizability: 39.809067 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.26
• LOG S: -3.13
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 5