5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase ID: 721080
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)c(nc(nc1)c1sccc1)O
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C17H20N4O2S/c1-20-11-4-5-12(20)10-21(7-6-11)17(23)13-9-18-15(19-16(13)22)14-3-2-8-24-14/h2-3,8-9,11-12H,4-7,10H2,1H3,(H,18,19,22)/t11-,12+/m0/s1
• InChIKey: FEGPPYIOUYBABV-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• Synonyms: 5-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-2-(2-thienyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.72265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14594166
• LogD (pH = 7.4): 1.6373549
• Log P: 2.6803555
• Molar Refractivity: 103.9864 cm^3
• Polarizability: 35.75696 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.85
• LOG S: -2.44
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2