2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(1H-indol-1-yl)ethyl]-N-methylacetamide

• ChemBase编号: 357756
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(N(CCn1ccc2c1cccc2)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H22N4O2/c1-13-16(19(25)21-14(2)20-13)12-18(24)22(3)10-11-23-9-8-15-6-4-5-7-17(15)23/h4-9H,10-12H2,1-3H3,(H,20,21,25)
• InChIKey: FPPUSWGTAQZORF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(1H-indol-1-yl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(indol-1-yl)ethyl]-N-methylacetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(1H-indol-1-yl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97733337
• LogD (pH = 7.4): 0.9716218
• Log P: 0.9774346
• 摩尔折射率: 97.4801 cm^3
• 极化性: 37.961567 Å^3
• 极化表面积: 66.7 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: 1
• Log P: 1.9
• LOG S: -3.29
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5