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

• ChemBase编号: 680771
• 分子式: C21H28N8
• 平均质量: 392.50062
• 单一同位素质量: 392.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2CC)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1)C
• InChI: InChI=1S/C21H28N8/c1-3-16-12-23-15(2)24-20(16)28-9-6-17(7-10-28)21-26-25-19(29(21)18-4-5-18)13-27-11-8-22-14-27/h8,11-12,14,17-18H,3-7,9-10,13H2,1-2H3
• InChIKey: UKNKUXPKQJSNQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.81391186
• LogD (pH = 7.4): 2.0182502
• Log P: 2.1053853
• 摩尔折射率: 115.0379 cm^3
• 极化性: 41.872513 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.82
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6