2-(3-acetyl-1H-indol-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide

• ChemBase编号: 559701
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCCc1nc(nc(c1)O)C)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C21H24N4O3/c1-4-18(21(28)22-10-9-15-11-20(27)24-14(3)23-15)25-12-17(13(2)26)16-7-5-6-8-19(16)25/h5-8,11-12,18H,4,9-10H2,1-3H3,(H,22,28)(H,23,24,27)
• InChIKey: XPKKWQXMXMPJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.008165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7891219
• LogD (pH = 7.4): 2.7891243
• Log P: 2.789135
• 摩尔折射率: 106.6383 cm^3
• 极化性: 41.702404 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.31
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 7