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

• ChemBase编号: 620795
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cc1c(nc(nc1C)N)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C21H27N5O/c1-6-18-12(3)16-8-11(2)7-15(20(16)26-18)10-23-19(27)9-17-13(4)24-21(22)25-14(17)5/h7-8,26H,6,9-10H2,1-5H3,(H,23,27)(H2,22,24,25)
• InChIKey: QVXLZGYJGDHZAM-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-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.517175
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6178064
• LogD (pH = 7.4): 2.7863312
• Log P: 2.7889793
• 摩尔折射率: 110.0334 cm^3
• 极化性: 41.867847 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: 2.68
• LOG S: -4.15
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5