N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide

• ChemBase ID: 374884
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(Sc1[nH]c(=O)cc(n1)C)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H19N5O2S/c1-9-7-13(21)19-15(17-9)23-10(2)14(22)18-12-8-16-11-5-3-4-6-20(11)12/h7-8,10H,3-6H2,1-2H3,(H,18,22)(H,17,19,21)
• InChIKey: BXAINFNYLZVLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanamide
• IUPAC Traditional name: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
• Synonyms: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.69733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55045956
• LogD (pH = 7.4): 1.1769757
• Log P: 1.2257583
• Molar Refractivity: 91.1333 cm^3
• Polarizability: 33.662117 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -2.83
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4