2-methyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidin-4-amine

• ChemBase编号: 701668
• 分子式: C15H26N6
• 平均质量: 290.40714
• 单一同位素质量: 290.22189486
• SMILES: c1(nc(nc(c1)N)C)N1CCN(CC1)CCN1CCCC1
• Canonical SMILES: Nc1cc(nc(n1)C)N1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C15H26N6/c1-13-17-14(16)12-15(18-13)21-10-8-20(9-11-21)7-6-19-4-2-3-5-19/h12H,2-11H2,1H3,(H2,16,17,18)
• InChIKey: JZUDUEDYYYEMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}pyrimidin-4-amine
• 别名: 2-methyl-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2817163
• LogD (pH = 7.4): -1.4825162
• Log P: 1.432447
• 摩尔折射率: 88.7129 cm^3
• 极化性: 32.584873 Å^3
• 极化表面积: 61.52 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: 1.17
• LOG S: -0.23
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4