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

• ChemBase编号: 697943
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cnc(nc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C19H22N4O/c1-5-17-12(3)16-7-11(2)6-14(18(16)23-17)8-22-19(24)15-9-20-13(4)21-10-15/h6-7,9-10,23H,5,8H2,1-4H3,(H,22,24)
• InChIKey: ADQFOUPLOYIDJT-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-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methylpyrimidine-5-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.164293
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.062351
• LogD (pH = 7.4): 3.0623689
• Log P: 3.0623698
• 摩尔折射率: 96.777 cm^3
• 极化性: 36.914356 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: 3.05
• LOG S: -4.16
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4