4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-6-(propan-2-yl)pyrimidine

• ChemBase ID: 716973
• Molecular Formular: C14H22N4
• Molecular Mass: 246.35128
• Monoisotopic Mass: 246.18444672
• SMILES: N1(c2cc(ncn2)C(C)C)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: CC(c1ncnc(c1)N1C[C@@H]2[C@H](C1)CCCN2)C
• InChI: InChI=1S/C14H22N4/c1-10(2)12-6-14(17-9-16-12)18-7-11-4-3-5-15-13(11)8-18/h6,9-11,13,15H,3-5,7-8H2,1-2H3/t11-,13+/m0/s1
• InChIKey: SBCPPXQYVPTELP-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-6-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-isopropylpyrimidine
• Synonyms: (4aS*,7aS*)-6-(6-isopropylpyrimidin-4-yl)octahydro-1H-pyrrolo[3,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3487186
• LogD (pH = 7.4): 0.037338406
• Log P: 2.1612868
• Molar Refractivity: 73.8341 cm^3
• Polarizability: 28.07906 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -1.34
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2