5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 823312
• Molecular Formular: C15H24N4
• Molecular Mass: 260.37786
• Monoisotopic Mass: 260.20009679
• SMILES: N12C(CN(Cc3cnc(nc3)C(C)C)CC1)CCC2
• Canonical SMILES: CC(c1ncc(cn1)CN1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C15H24N4/c1-12(2)15-16-8-13(9-17-15)10-18-6-7-19-5-3-4-14(19)11-18/h8-9,12,14H,3-7,10-11H2,1-2H3
• InChIKey: GCLANQFQVKSWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-2-isopropylpyrimidine
• Synonyms: 2-[(2-isopropylpyrimidin-5-yl)methyl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5397263
• LogD (pH = 7.4): -0.12590685
• Log P: 1.9354608
• Molar Refractivity: 78.3521 cm^3
• Polarizability: 30.317133 Å^3
• Polar Surface Area: 32.26 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: 0.15
• LOG S: -0.22
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3