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

• ChemBase ID: 624174
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C18H20N4OS/c1-9-6-10(2)15-12(7-9)11(3)16(21-15)17(23)22-5-4-13-14(8-22)24-18(19)20-13/h6-7,21H,4-5,8H2,1-3H3,(H2,19,20)
• InChIKey: QKIAEMAUHYBOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2453382
• LogD (pH = 7.4): 3.2706733
• Log P: 3.2710068
• Molar Refractivity: 97.528 cm^3
• Polarizability: 36.952564 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.42
• LOG S: -2.89
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 1