N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide

• ChemBase编号: 778738
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCC(CC1)Oc1ncccn1)C
• InChI: InChI=1S/C18H26N6O2/c1-4-24-14(3)17(13(2)22-24)21-16(25)12-23-10-6-15(7-11-23)26-18-19-8-5-9-20-18/h5,8-9,15H,4,6-7,10-12H2,1-3H3,(H,21,25)
• InChIKey: SHAJGRMYWLYJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(pyrimidin-2-yloxy)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.426444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07873229
• LogD (pH = 7.4): 0.6038187
• Log P: 0.62554103
• 摩尔折射率: 112.3377 cm^3
• 极化性: 37.665813 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.22
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6