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

• ChemBase ID: 767245
• Molecular Formular: C14H22N4
• Molecular Mass: 246.35128
• Monoisotopic Mass: 246.18444672
• SMILES: n1c(N[C@@H]2[C@@H]3[C@H](CC2)CCC3)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H22N4/c1-2-15-13-8-9-16-14(18-13)17-12-7-6-10-4-3-5-11(10)12/h8-12H,2-7H2,1H3,(H2,15,16,17,18)/t10-,11-,12-/m0/s1
• InChIKey: AAYFVZVKHVSMQU-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.31511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3324375
• LogD (pH = 7.4): 2.408657
• Log P: 2.6128798
• Molar Refractivity: 76.3502 cm^3
• Polarizability: 27.769794 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: 2.6
• LOG S: -3.22
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4