(4aS,8aS)-2-{[2-(propylamino)pyrimidin-5-yl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 542794
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: N1(C[C@H]2[C@](CC1)(O)CCCC2)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C17H28N4O/c1-2-8-18-16-19-10-14(11-20-16)12-21-9-7-17(22)6-4-3-5-15(17)13-21/h10-11,15,22H,2-9,12-13H2,1H3,(H,18,19,20)/t15-,17-/m0/s1
• InChIKey: ZPYBVCOJXSAEIE-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[2-(propylamino)pyrimidin-5-yl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[2-(propylamino)pyrimidin-5-yl]methyl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-{[2-(propylamino)pyrimidin-5-yl]methyl}octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4549265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0443208
• LogD (pH = 7.4): 0.7297971
• Log P: 1.6033517
• Molar Refractivity: 90.7791 cm^3
• Polarizability: 34.302326 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -1.7
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 5