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

• ChemBase编号: 772390
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)Cc1c(nc(nc1C)N)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H25N5O/c1-5-17-11(2)15-8-14(6-7-18(15)25-17)10-22-19(26)9-16-12(3)23-20(21)24-13(16)4/h6-8,25H,5,9-10H2,1-4H3,(H,22,26)(H2,21,23,24)
• InChIKey: XEYMHNODUZAZHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.464011
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1043851
• LogD (pH = 7.4): 2.2729099
• Log P: 2.2755578
• 摩尔折射率: 104.9922 cm^3
• 极化性: 40.10229 Å^3
• 极化表面积: 96.69 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: 3
• 质子供体: 3
• Log P: 2.22
• LOG S: -3.66
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5