N2-[(1S,3aS,6aS)-octahydropentalen-1-yl]-N4-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 694638
• Molecular Formular: C15H24N4
• Molecular Mass: 260.37786
• Monoisotopic Mass: 260.20009679
• SMILES: n1c(N[C@@H]2[C@@H]3[C@H](CC2)CCC3)nccc1NC(C)C
• Canonical SMILES: CC(Nc1ccnc(n1)N[C@H]1CC[C@H]2[C@@H]1CCC2)C
• InChI: InChI=1S/C15H24N4/c1-10(2)17-14-8-9-16-15(19-14)18-13-7-6-11-4-3-5-12(11)13/h8-13H,3-7H2,1-2H3,(H2,16,17,18,19)/t11-,12-,13-/m0/s1
• InChIKey: GDKVHONYDSPEDL-AVGNSLFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(1S,3aS,6aS)-octahydropentalen-1-yl]-N4-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(1S,3aS,6aS)-octahydropentalen-1-yl]-N4-isopropylpyrimidine-2,4-diamine
• Synonyms: N~4~-isopropyl-N~2~-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.311587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7578068
• LogD (pH = 7.4): 2.834103
• Log P: 3.0294547
• Molar Refractivity: 80.769 cm^3
• Polarizability: 29.61194 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.95
• LOG S: -3.62
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4