6-(3-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)-N-(pyrimidin-4-ylmethyl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase ID: 597465
• Molecular Formular: C21H17ClN6O2
• Molecular Mass: 420.85168
• Monoisotopic Mass: 420.11015149
• SMILES: c12n(cc(n(c2=O)CC=C)c2cc(Cl)ccc2)cc(n1)C(=O)NCc1ncncc1
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCc1ccncn1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H17ClN6O2/c1-2-8-28-18(14-4-3-5-15(22)9-14)12-27-11-17(26-19(27)21(28)30)20(29)24-10-16-6-7-23-13-25-16/h2-7,9,11-13H,1,8,10H2,(H,24,29)
• InChIKey: HWCTUSZPKOHIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)-N-(pyrimidin-4-ylmethyl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-(3-chlorophenyl)-8-oxo-7-(prop-2-en-1-yl)-N-(pyrimidin-4-ylmethyl)imidazo[1,2-a]pyrazine-2-carboxamide
• Synonyms: 7-allyl-6-(3-chlorophenyl)-8-oxo-N-(pyrimidin-4-ylmethyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9165064
• LogD (pH = 7.4): 1.9165289
• Log P: 1.9165294
• Molar Refractivity: 113.6755 cm^3
• Polarizability: 42.113636 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -3.67
• Polar Surface Area: 94.18 Å^2
• Rotatable Bonds: 6