5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 728855
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C17H18N4O2S/c1-20-13-4-3-11(23-2)7-10(13)8-14(20)16(22)21-6-5-12-15(9-21)24-17(18)19-12/h3-4,7-8H,5-6,9H2,1-2H3,(H2,18,19)
• InChIKey: BMVGJCBUKPUIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-(5-methoxy-1-methylindole-2-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.5462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.771079
• LogD (pH = 7.4): 1.7964141
• Log P: 1.7967474
• Molar Refractivity: 93.7643 cm^3
• Polarizability: 35.948826 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.35
• LOG S: -3.31
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 2