2-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 835696
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H21N5OS/c1-13-16(23-8-3-7-19-18(23)20-13)17(24)21-14-5-9-22(10-6-14)12-15-4-2-11-25-15/h2-4,7-8,11,14H,5-6,9-10,12H2,1H3,(H,21,24)
• InChIKey: NUWLNNAHKAYJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-3-carboxamide
• Synonyms: 2-methyl-N-[1-(2-thienylmethyl)piperidin-4-yl]imidazo[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.906089
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3082354
• LogD (pH = 7.4): -0.5636676
• Log P: 0.5971432
• Molar Refractivity: 100.1873 cm^3
• Polarizability: 37.121925 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.15
• LOG S: -2.77
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 4