N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 719687
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1c(nc(nc1)C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cnc(nc1C)C)C
• InChI: InChI=1S/C20H24N4O/c1-6-18-12(3)16-8-11(2)7-15(19(16)24-18)9-22-20(25)17-10-21-14(5)23-13(17)4/h7-8,10,24H,6,9H2,1-5H3,(H,22,25)
• InChIKey: BRXOQMSDVYOFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.553439
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.262839
• LogD (pH = 7.4): 3.263094
• Log P: 3.2630975
• 摩尔折射率: 101.3685 cm^3
• 极化性: 38.67989 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: 3.51
• LOG S: -4.65
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4