N-(1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide

• ChemBase ID: 732231
• Molecular Formular: C14H13N5OS
• Molecular Mass: 299.35092
• Monoisotopic Mass: 299.08408106
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Nc1scnn1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)Nc1nncs1
• InChI: InChI=1S/C14H13N5OS/c20-14(17-13-18-15-8-21-13)19-6-5-10-9-3-1-2-4-11(9)16-12(10)7-19/h1-4,8,16H,5-7H2,(H,17,18,20)
• InChIKey: INHCCVYKXBNMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• IUPAC Traditional name: N-(1,3,4-thiadiazol-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carboxamide
• Synonyms: N-1,3,4-thiadiazol-2-yl-1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.195636
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.567175
• LogD (pH = 7.4): 1.5665236
• Log P: 1.5671836
• Molar Refractivity: 83.0818 cm^3
• Polarizability: 31.022566 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.09
• LOG S: -2.31
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 1