N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 764322
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1c(nc(nc1)c1cnccc1)O)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1cnc(nc1O)c1cccnc1)C)C
• InChI: InChI=1S/C19H22N6O2/c1-5-25-13(4)16(12(3)24-25)11(2)22-18(26)15-10-21-17(23-19(15)27)14-7-6-8-20-9-14/h6-11H,5H2,1-4H3,(H,22,26)(H,21,23,27)
• InChIKey: KQTQKSDPPZWVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.745757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.350728
• LogD (pH = 7.4): 2.3602617
• Log P: 2.3605783
• 摩尔折射率: 124.6706 cm^3
• 极化性: 38.58786 Å^3
• 极化表面积: 105.82 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: 2.06
• LOG S: -3.63
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5