4-{4-[(2,2-dimethyloxan-4-yl)methyl]piperazin-1-yl}-6-ethylpyrimidine

• ChemBase编号: 416809
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(N2CCN(CC3CC(OCC3)(C)C)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H30N4O/c1-4-16-11-17(20-14-19-16)22-8-6-21(7-9-22)13-15-5-10-23-18(2,3)12-15/h11,14-15H,4-10,12-13H2,1-3H3
• InChIKey: WTHBPQDAIPTXLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,2-dimethyloxan-4-yl)methyl]piperazin-1-yl}-6-ethylpyrimidine
• IUPAC传统名: 4-{4-[(2,2-dimethyloxan-4-yl)methyl]piperazin-1-yl}-6-ethylpyrimidine
• 别名: 4-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]piperazin-1-yl}-6-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6069343
• LogD (pH = 7.4): 1.3882225
• Log P: 2.550201
• 摩尔折射率: 95.0834 cm^3
• 极化性: 36.13759 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.51
• LOG S: -2.66
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4