5-cyano-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 865730
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NCc1c2[nH]c(c(c2cc(c1)F)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cc(C#N)c(=O)[nH]c1C)F
• InChI: InChI=1S/C20H19FN4O2/c1-4-17-10(2)15-7-14(21)5-13(18(15)25-17)9-23-20(27)16-6-12(8-22)19(26)24-11(16)3/h5-7,25H,4,9H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: XEKHUMUHNWBLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 6.8760824
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.068205
• LogD (pH = 7.4): 1.586607
• Log P: 2.0840228
• 摩尔折射率: 102.2665 cm^3
• 极化性: 38.177795 Å^3
• 极化表面积: 97.78 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: 3
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.79
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 4