2-{2-methyl-6-[3-(2-methylpropyl)pyrrolidin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 496653
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(nc(nc(c1)CCN)C)N1CC(CC1)CC(C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCC(C1)CC(C)C
• InChI: InChI=1S/C15H26N4/c1-11(2)8-13-5-7-19(10-13)15-9-14(4-6-16)17-12(3)18-15/h9,11,13H,4-8,10,16H2,1-3H3
• InChIKey: KSPKPAIOFYROOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[3-(2-methylpropyl)pyrrolidin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[3-(2-methylpropyl)pyrrolidin-1-yl]pyrimidin-4-yl}ethanamine
• 别名: 2-[6-(3-isobutylpyrrolidin-1-yl)-2-methylpyrimidin-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5806105
• LogD (pH = 7.4): 0.63016886
• Log P: 2.7699003
• 摩尔折射率: 80.5026 cm^3
• 极化性: 30.576948 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -1.89
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 5