2-methyl-8-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 315755
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: c12n(c(cc(n1)C(=O)N1CC3C(=O)N(CCN3CC1)C)C(C)C)ncn2
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H23N7O2/c1-11(2)13-8-12(20-17-18-10-19-24(13)17)15(25)23-7-6-22-5-4-21(3)16(26)14(22)9-23/h8,10-11,14H,4-7,9H2,1-3H3
• InChIKey: KSGUXELURWMSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.710888
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.06635958
• LogD (pH = 7.4): -0.011352713
• Log P: -0.010604363
• Molar Refractivity: 107.7766 cm^3
• Polarizability: 35.88952 Å^3
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.77
• LOG S: -2.46
• Polar Surface Area: 86.94 Å^2
• Rotatable Bonds: 2