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

• ChemBase编号: 431606
• 分子式: C23H23FN4O2
• 平均质量: 406.4527232
• 单一同位素质量: 406.18050422
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1ncncc1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(Cc1c2C(=O)CCCc2n(c1C)Cc1ccccc1F)NCc1ccncn1
• InChI: InChI=1S/C23H23FN4O2/c1-15-18(11-22(30)26-12-17-9-10-25-14-27-17)23-20(7-4-8-21(23)29)28(15)13-16-5-2-3-6-19(16)24/h2-3,5-6,9-10,14H,4,7-8,11-13H2,1H3,(H,26,30)
• InChIKey: DHRDAJDPWWUONI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl}-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl}-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: 2-[1-(2-fluorobenzyl)-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: 13.299364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3524082
• LogD (pH = 7.4): 2.3524306
• Log P: 2.3524313
• 摩尔折射率: 112.7736 cm^3
• 极化性: 42.055912 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: 1.86
• LOG S: -4.87
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6