2-{4-[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]phenyl}-4,6-dimethoxypyrimidine

• ChemBase编号: 594588
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(nn1CC)CCOC)c1ccc(c2nc(cc(n2)OC)OC)cc1
• Canonical SMILES: COCCc1nc(n(n1)CC)c1ccc(cc1)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C19H23N5O3/c1-5-24-19(20-15(23-24)10-11-25-2)14-8-6-13(7-9-14)18-21-16(26-3)12-17(22-18)27-4/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: LRORDNRUECISML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]phenyl}-4,6-dimethoxypyrimidine
• IUPAC传统名: 2-{4-[2-ethyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl}-4,6-dimethoxypyrimidine
• 别名: 2-{4-[1-ethyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]phenyl}-4,6-dimethoxypyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.8369095
• LogD (pH = 7.4): 3.8378723
• Log P: 3.8378847
• 摩尔折射率: 135.3917 cm^3
• 极化性: 39.791653 Å^3
• 极化表面积: 84.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.12
• 极化表面积: 84.18 Å^2
• 可自由旋转的化学键: 8