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

• ChemBase编号: 468316
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)OC)CC1)Cn1cncc1)CC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C18H24N8O/c1-3-26-16(11-24-9-6-19-13-24)22-23-18(26)14-4-7-25(8-5-14)15-10-17(27-2)21-12-20-15/h6,9-10,12-14H,3-5,7-8,11H2,1-2H3
• InChIKey: ACJHUMHTBVTUOQ-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}-6-methoxypyrimidine
• IUPAC传统名: 4-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methoxypyrimidine
• 别名: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methoxypyrimidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.3895866
• LogD (pH = 7.4): 0.9245163
• Log P: 0.98619795
• 摩尔折射率: 105.0854 cm^3
• 极化性: 37.937267 Å^3
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.72
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 6