N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase ID: 689288
• Molecular Formular: C16H16N4OS
• Molecular Mass: 312.38944
• Monoisotopic Mass: 312.10448215
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H16N4OS/c21-15(13-9-20-7-3-6-17-16(20)19-13)18-8-11-10-22-14-5-2-1-4-12(11)14/h3,6-7,9-10H,1-2,4-5,8H2,(H,18,21)
• InChIKey: CMBDNEVAKLAOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• Synonyms: N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3569
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3570583
• LogD (pH = 7.4): 2.3570702
• Log P: 2.3570702
• Molar Refractivity: 87.5314 cm^3
• Polarizability: 31.833988 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: 2.91
• LOG S: -3.96
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 3