2-fluoro-N-methoxy-N-methyl-6-(pyrrolidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 51608
• 分子式: C12H16FN3O2
• 平均质量: 253.2727432
• 单一同位素质量: 253.12265499
• SMILES: c1(c(nc(cc1)N1CCCC1)F)C(=O)N(C)OC
• Canonical SMILES: CON(C(=O)c1ccc(nc1F)N1CCCC1)C
• InChI: InChI=1S/C12H16FN3O2/c1-15(18-2)12(17)9-5-6-10(14-11(9)13)16-7-3-4-8-16/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: CLZLPSKDHKZPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methoxy-N-methyl-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-fluoro-N-methoxy-N-methyl-6-(pyrrolidin-1-yl)pyridine-3-carboxamide
• 别名: 2-Fluoro-N-methoxy-N-methyl-6-(pyrrolidin-1-yl)nicotinamide; 2-Fluoro-N-methoxy-N-methyl-6-(pyrrolidin-1-yl)-nicotinamide; 2-Fluoro-N-methoxy-N-methyl-6-(pyrrolidin-1-yl)nicotinamide

登记号

• MDL号: MFCD15530280
• PubChem SID: 162056371
• PubChem CID: 46318145

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8496001
• LogD (pH = 7.4): 1.8496002
• Log P: 1.8496002
• 摩尔折射率: 67.6373 cm^3
• 极化性: 24.180592 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C12H16FN3O2

详细说明

Sigma Aldrich - ADE000796

Other Notes
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