2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide

• ChemBase编号: 488969
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1cc(ncn1)O)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1ncnc(c1)O
• InChI: InChI=1S/C16H15FN4O2/c1-9-12(11-3-2-4-13(17)16(11)21-9)6-15(23)18-7-10-5-14(22)20-8-19-10/h2-5,8,21H,6-7H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: DFGJIFOOLJPVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(6-hydroxypyrimidin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.668267
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6420779
• LogD (pH = 7.4): 1.6420566
• Log P: 1.6420797
• 摩尔折射率: 83.5862 cm^3
• 极化性: 32.1088 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.89
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4