2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 786359
• Molecular Formular: C20H25N7O2
• Molecular Mass: 395.4582
• Monoisotopic Mass: 395.20697308
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cc3c(nc(nc3C)N)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H25N7O2/c1-12-16(13(2)25-20(21)24-12)7-18(28)27-10-14-3-4-15(27)11-26(9-14)19(29)17-8-22-5-6-23-17/h5-6,8,14-15H,3-4,7,9-11H2,1-2H3,(H2,21,24,25)/t14-,15+/m0/s1
• InChIKey: FBUOILSHYSJHRI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: 4,6-dimethyl-5-{2-oxo-2-[(1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.97319
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2818837
• LogD (pH = 7.4): -1.1133741
• Log P: -1.1107264
• Molar Refractivity: 107.6023 cm^3
• Polarizability: 40.230553 Å^3
• Polar Surface Area: 118.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.83
• LOG S: -2.68
• Polar Surface Area: 118.2 Å^2
• Rotatable Bonds: 3