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

• ChemBase编号: 382418
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1C1CCN(c2c(c(ncn2)C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc(c1C)C)Cn1cncc1
• InChI: InChI=1S/C19H26N8/c1-4-27-17(11-25-10-7-20-13-25)23-24-19(27)16-5-8-26(9-6-16)18-14(2)15(3)21-12-22-18/h7,10,12-13,16H,4-6,8-9,11H2,1-3H3
• InChIKey: SXTMYHVURJGHMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.19256586
• LogD (pH = 7.4): 1.122502
• Log P: 1.1942033
• 摩尔折射率: 107.9414 cm^3
• 极化性: 38.919704 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: 1.09
• LOG S: -2.8
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5