1-{4-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 530359
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1c(cc(nc1N)N1CCN(C(=O)C(C)(C)C)CC1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCCC1)N1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C17H28N6O/c1-17(2,3)15(24)23-10-8-22(9-11-23)14-12-13(19-16(18)20-14)21-6-4-5-7-21/h12H,4-11H2,1-3H3,(H2,18,19,20)
• InChIKey: FUQREKJOIGLWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.026646
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3091949
• LogD (pH = 7.4): 2.4780471
• Log P: 2.5839462
• 摩尔折射率: 98.4176 cm^3
• 极化性: 35.65497 Å^3
• 极化表面积: 78.59 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: 1.18
• LOG S: -2.63
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3