N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide

• ChemBase ID: 468025
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C17H19N5O2S/c1-20(2)12-8-16(23)22(18-9-12)11-17(24)21(3)10-15-19-13-6-4-5-7-14(13)25-15/h4-9H,10-11H2,1-3H3
• InChIKey: PWJSWZBQPNPERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methylacetamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylacetamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.579576
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.658534
• LogD (pH = 7.4): 0.6585841
• Log P: 0.6585848
• Molar Refractivity: 97.2623 cm^3
• Polarizability: 37.361015 Å^3
• Polar Surface Area: 69.11 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: 1.4
• LOG S: -3.0
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5