5-{1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl}-N-methylpyrimidin-2-amine

• ChemBase编号: 467559
• 分子式: C17H18ClFN6O
• 平均质量: 376.8158232
• 单一同位素质量: 376.12146513
• SMILES: n1(c(nc(n1)CCOC)c1cnc(nc1)NC)Cc1c(Cl)cccc1F
• Canonical SMILES: COCCc1nc(n(n1)Cc1c(F)cccc1Cl)c1cnc(nc1)NC
• InChI: InChI=1S/C17H18ClFN6O/c1-20-17-21-8-11(9-22-17)16-23-15(6-7-26-2)24-25(16)10-12-13(18)4-3-5-14(12)19/h3-5,8-9H,6-7,10H2,1-2H3,(H,20,21,22)
• InChIKey: DXRVCKJNXHHJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl}-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-{2-[(2-chloro-6-fluorophenyl)methyl]-5-(2-methoxyethyl)-1,2,4-triazol-3-yl}-N-methylpyrimidin-2-amine
• 别名: 5-[1-(2-chloro-6-fluorobenzyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.09474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.844505
• LogD (pH = 7.4): 2.8447502
• Log P: 2.8447533
• 摩尔折射率: 121.4522 cm^3
• 极化性: 36.817066 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.5
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7