5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-N-ethylpyrimidin-2-amine

• ChemBase ID: 542292
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C14H21N5O/c1-2-15-14-16-7-10(8-17-14)13(20)19-6-5-11-3-4-12(9-19)18-11/h7-8,11-12,18H,2-6,9H2,1H3,(H,15,16,17)/t11-,12+/m1/s1
• InChIKey: KNLPHVMDWSVEIR-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-N-ethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-N-ethylpyrimidin-2-amine
• Synonyms: 5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]-N-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.320927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.330946
• LogD (pH = 7.4): -3.0250673
• Log P: -0.09453703
• Molar Refractivity: 78.9847 cm^3
• Polarizability: 29.17247 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -2.73
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3