N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 668054
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H22N4O3/c1-4-15-12(3)14-7-13(5-6-16(14)21-15)8-20-17(24)10-23-9-11(2)18(25)22-19(23)26/h5-7,9,21H,4,8,10H2,1-3H3,(H,20,24)(H,22,25,26)
• InChIKey: KURMKYQHNHZCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001416
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.717379
• LogD (pH = 7.4): 1.716319
• Log P: 1.7173926
• 摩尔折射率: 98.4406 cm^3
• 极化性: 38.280052 Å^3
• 极化表面积: 94.3 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: 3
• Log P: 1.7
• LOG S: -3.24
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5