4-methoxy-6-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]pyrimidine

• ChemBase编号: 705312
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(c2cc(ncn2)OC)CC(N(C[C@@H]1C)C)(C)C
• Canonical SMILES: COc1ncnc(c1)N1CC(C)(C)N(C[C@@H]1C)C
• InChI: InChI=1S/C13H22N4O/c1-10-7-16(4)13(2,3)8-17(10)11-6-12(18-5)15-9-14-11/h6,9-10H,7-8H2,1-5H3/t10-/m0/s1
• InChIKey: SAZKDWNVIBLJMQ-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]pyrimidine
• IUPAC传统名: 4-methoxy-6-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]pyrimidine
• 别名: 4-methoxy-6-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3995094
• LogD (pH = 7.4): 1.3878988
• Log P: 2.1498694
• 摩尔折射率: 73.767 cm^3
• 极化性: 27.72368 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.85
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2