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

• ChemBase编号: 648011
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H31N5O2/c1-13-18(14(2)23-20(21)22-13)9-19(26)25-11-15-3-4-17(25)12-24(10-15)16-5-7-27-8-6-16/h15-17H,3-12H2,1-2H3,(H2,21,22,23)/t15-,17+/m0/s1
• InChIKey: BNVBYLCVOQODKC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7259386
• LogD (pH = 7.4): -2.3029754
• Log P: -0.18111451
• 摩尔折射率: 105.8219 cm^3
• 极化性: 40.23963 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.03
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3