2-(2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamido)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase ID: 395302
• Molecular Formular: C18H20N6O3S
• Molecular Mass: 400.4548
• Monoisotopic Mass: 400.13175953
• SMILES: n12c(nc(n2)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)NC)nc(cc1O)C
• Canonical SMILES: CNC(=O)c1c(NC(=O)Cc2nn3c(n2)nc(cc3O)C)sc2c1CCCC2
• InChI: InChI=1S/C18H20N6O3S/c1-9-7-14(26)24-18(20-9)21-12(23-24)8-13(25)22-17-15(16(27)19-2)10-5-3-4-6-11(10)28-17/h7,26H,3-6,8H2,1-2H3,(H,19,27)(H,22,25)
• InChIKey: DZGAECFJGQONPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamido)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC Traditional name: 2-(2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetamido)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Synonyms: 2-{[(7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino}-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.144152
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.0654395
• LogD (pH = 7.4): 2.9965835
• Log P: 3.066396
• Molar Refractivity: 116.3375 cm^3
• Polarizability: 38.334137 Å^3
• Polar Surface Area: 121.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.26
• LOG S: -4.05
• Polar Surface Area: 121.51 Å^2
• Rotatable Bonds: 4