5-[1-(2-methoxyphenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]-2-methylpyrimidine

• ChemBase编号: 519086
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)c1cnc(nc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cnc(nc1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H26N6O/c1-15-22-13-17(14-23-15)21-24-20(12-16-8-10-26(2)11-9-16)25-27(21)18-6-4-5-7-19(18)28-3/h4-7,13-14,16H,8-12H2,1-3H3
• InChIKey: APQONLIISCPKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxyphenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]-2-methylpyrimidine
• IUPAC传统名: 5-[2-(2-methoxyphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-2-methylpyrimidine
• 别名: 5-{1-(2-methoxyphenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.31800887
• LogD (pH = 7.4): 1.3703269
• Log P: 2.894154
• 摩尔折射率: 121.3731 cm^3
• 极化性: 42.91353 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.58
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5