5-(4-methyl-1,4-diazepan-1-yl)-2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 698513
• Molecular Formular: C15H22N6OS
• Molecular Mass: 334.43978
• Monoisotopic Mass: 334.15758035
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)Cn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C15H22N6OS/c1-16-15-18-12(11-23-15)10-21-14(22)8-13(9-17-21)20-5-3-4-19(2)6-7-20/h8-9,11H,3-7,10H2,1-2H3,(H,16,18)
• InChIKey: DCJPYTUTYLIYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(4-methyl-1,4-diazepan-1-yl)-2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}pyridazin-3-one
• Synonyms: 2-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.679266
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0212357
• LogD (pH = 7.4): -1.3493772
• Log P: 0.13117166
• Molar Refractivity: 94.4332 cm^3
• Polarizability: 34.272125 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -2.9
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4