N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]acetamide

• ChemBase编号: 372782
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCC(CC1)c1cc(O)nc(n1)C)C
• InChI: InChI=1S/C19H28N6O2/c1-5-25-13(3)19(12(2)23-25)22-18(27)11-24-8-6-15(7-9-24)16-10-17(26)21-14(4)20-16/h10,15H,5-9,11H2,1-4H3,(H,22,27)(H,20,21,26)
• InChIKey: KUBSZTUORRSHMZ-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-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.403401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.48707408
• LogD (pH = 7.4): 1.5308074
• Log P: 1.5906603
• 摩尔折射率: 117.714 cm^3
• 极化性: 39.273438 Å^3
• 极化表面积: 96.17 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: 2
• Log P: 0.87
• LOG S: -2.66
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5