4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-6-methoxypyrimidine

• ChemBase编号: 647242
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(ncnn1CC)CN1CCN(c2cc(ncn2)OC)CC1
• Canonical SMILES: COc1ncnc(c1)N1CCN(CC1)Cc1ncnn1CC
• InChI: InChI=1S/C14H21N7O/c1-3-21-13(16-11-18-21)9-19-4-6-20(7-5-19)12-8-14(22-2)17-10-15-12/h8,10-11H,3-7,9H2,1-2H3
• InChIKey: KZILABFIVISDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-6-methoxypyrimidine
• IUPAC传统名: 4-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-6-methoxypyrimidine
• 别名: 4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-6-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.66420436
• LogD (pH = 7.4): 0.927483
• Log P: 0.9319306
• 摩尔折射率: 97.0569 cm^3
• 极化性: 31.354433 Å^3
• 极化表面积: 72.2 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: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: -0.98
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5