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

• ChemBase编号: 505496
• 分子式: C18H23FN8O
• 平均质量: 386.4266232
• 单一同位素质量: 386.19788562
• SMILES: n1(c(nnc1C1CCN(c2nc(c(cn2)F)OC)CC1)Cn1cncc1)CC
• Canonical SMILES: COc1nc(ncc1F)N1CCC(CC1)c1nnc(n1CC)Cn1cncc1
• InChI: InChI=1S/C18H23FN8O/c1-3-27-15(11-25-9-6-20-12-25)23-24-16(27)13-4-7-26(8-5-13)18-21-10-14(19)17(22-18)28-2/h6,9-10,12-13H,3-5,7-8,11H2,1-2H3
• InChIKey: NSXREJLKTDGNHP-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}-5-fluoro-4-methoxypyrimidine
• IUPAC传统名: 2-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-5-fluoro-4-methoxypyrimidine
• 别名: 2-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-fluoro-4-methoxypyrimidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.48
• LOG S: -4.13
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): 0.6862233
• LogD (pH = 7.4): 1.1524996
• Log P: 1.2132283
• 摩尔折射率: 104.9343 cm^3
• 极化性: 37.678032 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
• 质子受体: 7
• 质子供体: 0