4-cyclobutyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-methylpyrimidin-2-amine

• ChemBase编号: 415927
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(nc(cc(n1)C)C1CCC1)NC[C@H]1N(CCC1)CC
• Canonical SMILES: CCN1CCC[C@H]1CNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C16H26N4/c1-3-20-9-5-8-14(20)11-17-16-18-12(2)10-15(19-16)13-6-4-7-13/h10,13-14H,3-9,11H2,1-2H3,(H,17,18,19)/t14-/m0/s1
• InChIKey: PZKGHTPZPDPTTQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-methylpyrimidin-2-amine
• 别名: 4-cyclobutyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.395829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.59563637
• LogD (pH = 7.4): 1.0669091
• Log P: 2.5294218
• 摩尔折射率: 84.0242 cm^3
• 极化性: 31.691442 Å^3
• 极化表面积: 41.05 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: 3.04
• LOG S: -2.79
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5