N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(6-hydroxypyrimidin-4-yl)methyl]amino}acetamide

• ChemBase编号: 596817
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1cc(ncn1)O
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1ncnc(c1)O)C
• InChI: InChI=1S/C14H20N6O2/c1-4-20-10(3)14(9(2)19-20)18-13(22)7-15-6-11-5-12(21)17-8-16-11/h5,8,15H,4,6-7H2,1-3H3,(H,18,22)(H,16,17,21)
• InChIKey: XIXIWAYMKSSWIF-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-{[(6-hydroxypyrimidin-4-yl)methyl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[(6-hydroxypyrimidin-4-yl)methyl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(6-hydroxypyrimidin-4-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.238602
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.82182574
• LogD (pH = 7.4): -0.02225732
• Log P: 0.008333094
• 摩尔折射率: 95.4976 cm^3
• 极化性: 30.968529 Å^3
• 极化表面积: 104.96 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: 3
• Log P: -1.07
• LOG S: -1.81
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 6