6-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 424161
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1c(nc(cc1N1C2CCN(CC1)CC2)N)N1CCCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCCC1)N1CCN2CCC1CC2
• InChI: InChI=1S/C15H24N6/c16-13-11-14(18-15(17-13)20-5-1-2-6-20)21-10-9-19-7-3-12(21)4-8-19/h11-12H,1-10H2,(H2,16,17,18)
• InChIKey: PTTMIADKGORPHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-{1,4-diazabicyclo[3.2.2]nonan-4-yl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: 6-(1,4-diazabicyclo[3.2.2]non-4-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8349061
• LogD (pH = 7.4): 0.600149
• Log P: 1.5656769
• 摩尔折射率: 87.876 cm^3
• 极化性: 31.548517 Å^3
• 极化表面积: 61.52 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: 1
• Log P: 2.4
• LOG S: -2.34
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 2