(1R,5R)-6-[2-(ethylamino)pyrimidine-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 571949
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: N1(C(=O)c2cnc(nc2)NCC)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H26N6O2/c1-4-18-16-19-7-13(8-20-16)15(24)23-10-12-5-6-14(23)11-22(9-12)17(25)21(2)3/h7-8,12,14H,4-6,9-11H2,1-3H3,(H,18,19,20)/t12-,14+/m0/s1
• InChIKey: LNXRXTUEWGLDMJ-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(ethylamino)pyrimidine-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-[2-(ethylamino)pyrimidine-5-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3179655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38608074
• LogD (pH = 7.4): -0.38599446
• Log P: -0.38599336
• Molar Refractivity: 97.0953 cm^3
• Polarizability: 35.55507 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.47
• LOG S: -2.63
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 3