N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 735558
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H24N4O/c1-11-6-12(2)20-17(7-11)16(15(5)24-20)9-19(25)21-10-18-22-13(3)8-14(4)23-18/h6-8,24H,9-10H2,1-5H3,(H,21,25)
• InChIKey: RBFYXOITWAPPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.446678
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0051844
• LogD (pH = 7.4): 3.0054827
• Log P: 3.005487
• 摩尔折射率: 100.3737 cm^3
• 极化性: 38.89629 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -3.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4