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

• ChemBase编号: 727395
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1C1CCN(c2nc(nc(c2)CC)C)CC1)Cn1cncc1)C
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H26N8/c1-4-16-11-17(22-14(2)21-16)27-8-5-15(6-9-27)19-24-23-18(25(19)3)12-26-10-7-20-13-26/h7,10-11,13,15H,4-6,8-9,12H2,1-3H3
• InChIKey: ZMGSVWIAHNUXIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.36077607
• LogD (pH = 7.4): 1.4251219
• Log P: 1.599253
• 摩尔折射率: 107.4029 cm^3
• 极化性: 38.91899 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: 0.92
• LOG S: -2.66
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5