N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 435566
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCCCc1sc(nn1)N
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H19N5O2S/c1-21-12-9-11(23-2)6-5-10(12)8-13(21)15(22)18-7-3-4-14-19-20-16(17)24-14/h5-6,8-9H,3-4,7H2,1-2H3,(H2,17,20)(H,18,22)
• InChIKey: MQUOHMDSARGGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6-methoxy-1-methylindole-2-carboxamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 95.2559 cm^3
• Polarizability: 35.828983 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.172699
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0860096
• LogD (pH = 7.4): 1.0860137
• Log P: 1.0860138

供应商提供(Chembridge)

• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -3.17