4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrimidine

• ChemBase ID: 741676
• Molecular Formular: C14H19N7
• Molecular Mass: 285.34756
• Monoisotopic Mass: 285.17019364
• SMILES: c1(ncnn1C)c1nc(N2CC3N(CC2)CCC3)ncc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C14H19N7/c1-19-13(16-10-17-19)12-4-5-15-14(18-12)21-8-7-20-6-2-3-11(20)9-21/h4-5,10-11H,2-3,6-9H2,1H3
• InChIKey: NIZRGAQZXIJKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrimidine
• IUPAC Traditional name: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine
• Synonyms: 2-[4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8797709
• LogD (pH = 7.4): -0.26865208
• Log P: 1.3012104
• Molar Refractivity: 103.1653 cm^3
• Polarizability: 30.610565 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.04
• LOG S: -1.16
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 2