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

• ChemBase编号: 416338
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3c(nc(nc3C)N)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C16H25N5O3S/c1-10-14(11(2)19-16(17)18-10)6-15(22)21-8-12-4-5-13(21)9-20(7-12)25(3,23)24/h12-13H,4-9H2,1-3H3,(H2,17,18,19)/t12-,13+/m0/s1
• InChIKey: MWHQTUVTOOJHEX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5R)-3-methanesulfonyl-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-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-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): -1.5915246
• LogD (pH = 7.4): -1.4230152
• Log P: -1.4203675
• 摩尔折射率: 95.2186 cm^3
• 极化性: 36.76835 Å^3
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.29
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 2