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

• ChemBase编号: 398057
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C20H31N5O/c1-13(2)7-8-24-10-16-5-6-17(24)12-25(11-16)19(26)9-18-14(3)22-20(21)23-15(18)4/h7,16-17H,5-6,8-12H2,1-4H3,(H2,21,22,23)/t16-,17-/m1/s1
• InChIKey: AWDGRKMMTBUSDK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8320098
• LogD (pH = 7.4): 0.066993564
• Log P: 1.2189455
• 摩尔折射率: 106.4646 cm^3
• 极化性: 40.020718 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.89
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4