(1R,5S,8R)-3-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 365807
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: c1(N2C[C@H]3[C@H]([C@@H](C2)CC3)N(C)C)nc(nc(c1C)CC)N
• Canonical SMILES: CCc1nc(N)nc(c1C)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C16H27N5/c1-5-13-10(2)15(19-16(17)18-13)21-8-11-6-7-12(9-21)14(11)20(3)4/h11-12,14H,5-9H2,1-4H3,(H2,17,18,19)/t11-,12+,14+
• InChIKey: IZKHIWHQYRZMDV-IMRBUKKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-3-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• Acid pKa: 17.782402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7226145
• LogD (pH = 7.4): -0.6168808
• Log P: 2.4691517
• 摩尔折射率: 88.8521 cm^3
• 极化性: 32.824776 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.45
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3