N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 492451
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)Cn1c(=O)nccc1)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)Cn2cccnc2=O)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C23H22N4O2/c1-15-11-18(13-25-20(28)14-27-10-6-9-24-23(27)29)22-19(12-15)16(2)21(26-22)17-7-4-3-5-8-17/h3-12,26H,13-14H2,1-2H3,(H,25,28)
• InChIKey: DCWYXDKKUXHMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.347941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8892906
• LogD (pH = 7.4): 2.8892908
• Log P: 2.8892908
• 摩尔折射率: 113.5742 cm^3
• 极化性: 45.098534 Å^3
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.39
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5