5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-N-propylpyrimidin-2-amine

• ChemBase ID: 573906
• Molecular Formular: C16H24N4
• Molecular Mass: 272.38856
• Monoisotopic Mass: 272.20009679
• SMILES: N1(C[C@@H]2[C@H](C1)CC=CC2)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C16H24N4/c1-2-7-17-16-18-8-13(9-19-16)10-20-11-14-5-3-4-6-15(14)12-20/h3-4,8-9,14-15H,2,5-7,10-12H2,1H3,(H,17,18,19)/t14-,15+
• InChIKey: YMQOIAQHXIPODP-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-ylmethyl]-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-ylmethyl]-N-propylpyrimidin-2-amine
• Synonyms: 5-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylmethyl]-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0275028
• LogD (pH = 7.4): 0.51564276
• Log P: 2.2212596
• Molar Refractivity: 85.678 cm^3
• Polarizability: 31.608038 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: 2.52
• LOG S: -2.33
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5