N,4-dimethyl-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 625142
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)C
• InChI: InChI=1S/C17H22N6OS/c1-11-15(25-17(18-2)21-11)16(24)23-9-12-3-4-13(23)10-22(8-12)14-7-19-5-6-20-14/h5-7,12-13H,3-4,8-10H2,1-2H3,(H,18,21)/t12-,13+/m0/s1
• InChIKey: IGQGQFCGIGIZLY-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: N,4-dimethyl-5-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• Synonyms: N,4-dimethyl-5-{[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8366375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8180103
• LogD (pH = 7.4): 0.81830364
• Log P: 0.81830734
• Molar Refractivity: 98.5506 cm^3
• Polarizability: 36.123047 Å^3
• Polar Surface Area: 74.25 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: -0.17
• LOG S: -2.98
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3