5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 747139
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H24N4O/c1-10-13(7-18-17(19-10)20(2)3)16(22)21-8-14-11-4-5-12(6-11)15(14)9-21/h7,11-12,14-15H,4-6,8-9H2,1-3H3/t11-,12+,14-,15+
• InChIKey: BFFKKTSDFZBNDL-CUFDPUGPSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-N,N,4-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.491856
• LogD (pH = 7.4): 1.4928138
• Log P: 1.4928261
• 摩尔折射率: 87.1382 cm^3
• 极化性: 32.356693 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.21
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2