N-ethyl-5-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine

• ChemBase ID: 348479
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cnc(nc3)NCC)C[C@H](C1)CC2)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-3-16-15-17-6-12(7-18-15)14(21)20-9-11-4-5-13(20)10-19(8-11)24(2,22)23/h6-7,11,13H,3-5,8-10H2,1-2H3,(H,16,17,18)/t11-,13+/m0/s1
• InChIKey: YKMBLYOWEMZFNG-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• Synonyms: N-ethyl-5-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.317943
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0048481
• LogD (pH = 7.4): -1.0047623
• Log P: -1.0047611
• Molar Refractivity: 92.2262 cm^3
• Polarizability: 34.88674 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.83
• LOG S: -2.38
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3