N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 741421
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c12nc(cn1cccn2)CNC(=O)c1sc2c(c1)CC(CC2)C
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)NCc1cn2c(n1)nccc2
• InChI: InChI=1S/C17H18N4OS/c1-11-3-4-14-12(7-11)8-15(23-14)16(22)19-9-13-10-21-6-2-5-18-17(21)20-13/h2,5-6,8,10-11H,3-4,7,9H2,1H3,(H,19,22)
• InChIKey: QETVZHZLAIAEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• Synonyms: N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4709742
• LogD (pH = 7.4): 2.4721355
• Log P: 2.4721503
• Molar Refractivity: 91.7139 cm^3
• Polarizability: 33.677265 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.28
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 3