N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-4-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 833031
• Molecular Formular: C16H26N4
• Molecular Mass: 274.40444
• Monoisotopic Mass: 274.21574685
• SMILES: n1c(nccc1C(C)C)NCCC12N(CCC1)CCC2
• Canonical SMILES: CC(c1ccnc(n1)NCCC12CCCN2CCC1)C
• InChI: InChI=1S/C16H26N4/c1-13(2)14-5-9-17-15(19-14)18-10-8-16-6-3-11-20(16)12-4-7-16/h5,9,13H,3-4,6-8,10-12H2,1-2H3,(H,17,18,19)
• InChIKey: HRJCBLRNKLTRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]-4-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-(hexahydropyrrolizin-7a-yl)ethyl]-4-isopropylpyrimidin-2-amine
• Synonyms: 4-isopropyl-N-[2-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.943938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.035784
• LogD (pH = 7.4): -0.28196177
• Log P: 2.4499269
• Molar Refractivity: 84.1813 cm^3
• Polarizability: 31.770676 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -2.97
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5