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

• ChemBase编号: 773423
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1ncncc1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c2C(=O)CCCc2n(c1C)Cc1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C23H24N4O2/c1-16-19(12-22(29)25-13-18-10-11-24-15-26-18)23-20(8-5-9-21(23)28)27(16)14-17-6-3-2-4-7-17/h2-4,6-7,10-11,15H,5,8-9,12-14H2,1H3,(H,25,29)
• InChIKey: QQDGZAHIOOKFDF-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-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.923419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2097063
• LogD (pH = 7.4): 2.209729
• Log P: 2.2097294
• 摩尔折射率: 112.5572 cm^3
• 极化性: 42.378185 Å^3
• 极化表面积: 76.88 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: 1
• Log P: 1.72
• LOG S: -4.89
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6