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

• ChemBase编号: 700021
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(N2CCN(Cc3ncnn3CC)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C20H25N7/c1-3-27-19(21-15-22-27)14-25-9-11-26(12-10-25)18-13-16(2)23-20(24-18)17-7-5-4-6-8-17/h4-8,13,15H,3,9-12,14H2,1-2H3
• InChIKey: HHNZUPBJHDRGCL-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-methyl-2-phenylpyrimidine
• IUPAC传统名: 4-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-6-methyl-2-phenylpyrimidine
• 别名: 4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-6-methyl-2-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0170007
• LogD (pH = 7.4): 3.0811098
• Log P: 3.1136281
• 摩尔折射率: 130.2828 cm^3
• 极化性: 40.84035 Å^3
• 极化表面积: 62.97 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.83
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5