N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 590721
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1c2[nH]c(c(c2cc(c1)F)C)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cc1c[nH]c(=O)n(c1=O)C)F
• InChI: InChI=1S/C19H21FN4O3/c1-4-15-10(2)14-7-13(20)5-11(17(14)23-15)8-21-16(25)6-12-9-22-19(27)24(3)18(12)26/h5,7,9,23H,4,6,8H2,1-3H3,(H,21,25)(H,22,27)
• InChIKey: OJJISEPNZQFNCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.559201
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5064343
• LogD (pH = 7.4): 1.5061406
• Log P: 1.506438
• 摩尔折射率: 98.8388 cm^3
• 极化性: 37.970436 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: 2.37
• LOG S: -3.94
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5