5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-2-(2-methoxyphenyl)pyrimidine

• ChemBase编号: 614562
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(cn[nH]1)CC)C1CCN(Cc2cnc(c3c(OC)cccc3)nc2)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1cnc(nc1)c1ccccc1OC
• InChI: InChI=1S/C22H27N5O/c1-3-17-14-25-26-21(17)18-8-10-27(11-9-18)15-16-12-23-22(24-13-16)19-6-4-5-7-20(19)28-2/h4-7,12-14,18H,3,8-11,15H2,1-2H3,(H,25,26)
• InChIKey: MFQBJDFYRSOTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-2-(2-methoxyphenyl)pyrimidine
• IUPAC传统名: 5-{[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-2-(2-methoxyphenyl)pyrimidine
• 别名: 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-2-(2-methoxyphenyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 15.499746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7773551
• LogD (pH = 7.4): 2.5677826
• Log P: 3.4241936
• 摩尔折射率: 123.209 cm^3
• 极化性: 43.117336 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6