2-(5-amino-1,3,4-thiadiazol-2-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase ID: 489894
• Molecular Formular: C14H19N7O2S
• Molecular Mass: 349.41136
• Monoisotopic Mass: 349.13209388
• SMILES: c1c(N2CC(CNC(=O)Cc3sc(nn3)N)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(Cc1nnc(s1)N)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H19N7O2S/c1-20-13(23)4-10(7-17-20)21-3-2-9(8-21)6-16-11(22)5-12-18-19-14(15)24-12/h4,7,9H,2-3,5-6,8H2,1H3,(H2,15,19)(H,16,22)
• InChIKey: XRQDFLLREBWZTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• Synonyms: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.08386
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.4678096
• LogD (pH = 7.4): -1.4678056
• Log P: -1.4678055
• Molar Refractivity: 93.1996 cm^3
• Polarizability: 33.21402 Å^3
• Polar Surface Area: 116.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.82
• LOG S: -1.5
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 5