3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-N-(pyridin-3-yl)propanamide

• ChemBase ID: 794817
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: c1(c(nns1)C)CN(CCC(=O)Nc1cnccc1)C
• Canonical SMILES: CN(Cc1snnc1C)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C13H17N5OS/c1-10-12(20-17-16-10)9-18(2)7-5-13(19)15-11-4-3-6-14-8-11/h3-4,6,8H,5,7,9H2,1-2H3,(H,15,19)
• InChIKey: IMMIVNXYKDSWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-N-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-N-(pyridin-3-yl)propanamide
• Synonyms: 3-{methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}-N-pyridin-3-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672902
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1949606
• LogD (pH = 7.4): 0.41258457
• Log P: 0.6988153
• Molar Refractivity: 80.1787 cm^3
• Polarizability: 29.675135 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -2.02
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6