7-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase ID: 601631
• Molecular Formular: C15H16N8O2
• Molecular Mass: 340.33994
• Monoisotopic Mass: 340.13962179
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H16N8O2/c1-8-5-9(2)23-15(18-8)19-13(20-23)14(25)21-3-4-22-10(12(16)24)6-17-11(22)7-21/h5-6H,3-4,7H2,1-2H3,(H2,16,24)
• InChIKey: SIDGIULCDXTGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC Traditional name: 7-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• Synonyms: 7-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.88292634
• LogD (pH = 7.4): -0.8542007
• Log P: -0.8538199
• Molar Refractivity: 100.6568 cm^3
• Polarizability: 32.090214 Å^3
• Polar Surface Area: 124.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.872557
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.72
• LOG S: -2.38
• Polar Surface Area: 124.3 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6