5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 844586
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c12n(c(cc(n1)C(=O)N1C(c3n(ccc3)CC1)CC)C(C)C)ncn2
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H22N6O/c1-4-14-15-6-5-7-22(15)8-9-23(14)17(25)13-10-16(12(2)3)24-18(21-13)19-11-20-24/h5-7,10-12,14H,4,8-9H2,1-3H3
• InChIKey: BAYUTCKSZHMOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.699058
• LogD (pH = 7.4): 2.6990588
• Log P: 2.6990588
• Molar Refractivity: 107.3694 cm^3
• Polarizability: 35.597015 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.27
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 3