N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

• ChemBase编号: 485131
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c12c(c(n(c1CC(CC2=O)(C)C)CCC)C)CC(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C23H32N4O2/c1-7-10-27-15(2)17(22-19(27)12-23(4,5)13-20(22)28)11-21(29)26(6)16(3)18-8-9-24-14-25-18/h8-9,14,16H,7,10-13H2,1-6H3
• InChIKey: XGMRDSAAUMBYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-5,7-dihydroindol-3-yl)acetamide
• 别名: N-methyl-N-[1-(4-pyrimidinyl)ethyl]-2-(2,6,6-trimethyl-4-oxo-1-propyl-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 17.381702
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.744071
• LogD (pH = 7.4): 2.7440927
• Log P: 2.7440932
• 摩尔折射率: 115.6315 cm^3
• 极化性: 43.833447 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.65
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4