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

• ChemBase编号: 825472
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1(c2c(c(c1C)CC(=O)N(Cc1ncncc1)C)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: CN(C(=O)Cc1c2C(=O)CCCc2n(c1C)Cc1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C24H26N4O2/c1-17-20(13-23(30)27(2)15-19-11-12-25-16-26-19)24-21(9-6-10-22(24)29)28(17)14-18-7-4-3-5-8-18/h3-5,7-8,11-12,16H,6,9-10,13-15H2,1-2H3
• InChIKey: SHSTUJWEUFAISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-methyl-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-methyl-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-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: 16.277748
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4333825
• LogD (pH = 7.4): 2.4334052
• Log P: 2.4334054
• 摩尔折射率: 117.4539 cm^3
• 极化性: 44.219612 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: 1.66
• LOG S: -3.95
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6