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

• ChemBase编号: 827784
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)Cc1c(nc(nc1C)N)C)C
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H25N5O/c1-10-6-15(19-16(7-10)11(2)12(3)23-19)9-22-18(26)8-17-13(4)24-20(21)25-14(17)5/h6-7,23H,8-9H2,1-5H3,(H,22,26)(H2,21,24,25)
• InChIKey: NCIJICIUFPKTMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.483027
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0952842
• LogD (pH = 7.4): 2.2638087
• Log P: 2.2664568
• 摩尔折射率: 105.5094 cm^3
• 极化性: 40.024063 Å^3
• 极化表面积: 96.69 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: 3
• Log P: 2.15
• LOG S: -3.6
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4