2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine

• ChemBase编号: 441817
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1C1CCN(c2nc(cc(n2)C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nc(C)cc(n1)C)Cn1cncc1
• InChI: InChI=1S/C19H26N8/c1-4-27-17(12-25-10-7-20-13-25)23-24-18(27)16-5-8-26(9-6-16)19-21-14(2)11-15(3)22-19/h7,10-11,13,16H,4-6,8-9,12H2,1-3H3
• InChIKey: ZSUUYJVGFZHUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine
• 别名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25270286
• LogD (pH = 7.4): 0.8340592
• Log P: 0.8964805
• 摩尔折射率: 107.1242 cm^3
• 极化性: 38.92219 Å^3
• 极化表面积: 77.55 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: 2.15
• LOG S: -3.71
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5