N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 754629
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Cc1c([nH]c2c1cccc2F)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H21FN4O2/c1-11-9-12(2)24(19(26)22-11)8-7-21-17(25)10-15-13(3)23-18-14(15)5-4-6-16(18)20/h4-6,9,23H,7-8,10H2,1-3H3,(H,21,25)
• InChIKey: CFBGSODGBKFJBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.469161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3326449
• LogD (pH = 7.4): 1.3326453
• Log P: 1.3326453
• 摩尔折射率: 98.8392 cm^3
• 极化性: 37.54476 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: 1.87
• LOG S: -3.39
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5