ethyl 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 474760
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C16H20N4O3/c1-4-23-16(22)14-10(2)13(11(3)18-14)15(21)19-5-6-20-9-17-7-12(20)8-19/h7,9,18H,4-6,8H2,1-3H3
• InChIKey: ABBQAVVCZLDZAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• Synonyms: ethyl 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.166807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4494431
• LogD (pH = 7.4): 0.8906737
• Log P: 0.92254645
• Molar Refractivity: 86.9035 cm^3
• Polarizability: 31.926598 Å^3
• Polar Surface Area: 80.22 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: 0.3
• LOG S: -3.07
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 4