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

• ChemBase编号: 403833
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(c2c(c(c1C)CC(=O)N(Cc1ncncc1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(Cc1ccncn1)C)C
• InChI: InChI=1S/C23H32N4O2/c1-15(2)12-27-16(3)18(22-19(27)10-23(4,5)11-20(22)28)9-21(29)26(6)13-17-7-8-24-14-25-17/h7-8,14-15H,9-13H2,1-6H3
• InChIKey: VRRKEBHOBOBTCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.381489
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5402787
• LogD (pH = 7.4): 2.5403013
• Log P: 2.5403016
• 摩尔折射率: 115.6092 cm^3
• 极化性: 43.83375 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: 2.38
• LOG S: -4.13
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5