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

• ChemBase编号: 735489
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)OC)CC1)Cn1cncc1)CC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C18H24N8O/c1-3-26-15(12-24-11-8-19-13-24)22-23-17(26)14-5-9-25(10-6-14)18-20-7-4-16(21-18)27-2/h4,7-8,11,13-14H,3,5-6,9-10,12H2,1-2H3
• InChIKey: PPRZYBLSUAXFRK-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-methoxypyrimidine
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methoxypyrimidine
• 别名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-4-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.49422967
• LogD (pH = 7.4): 1.009137
• Log P: 1.0705265
• 摩尔折射率: 104.7179 cm^3
• 极化性: 37.94146 Å^3
• 极化表面积: 86.78 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: 6
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 6