3,5-difluoro-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-2-carboxamide

• ChemBase编号: 355056
• 分子式: C16H17F2N3O
• 平均质量: 305.3224864
• 单一同位素质量: 305.13396862
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)ncc(cc1F)F
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ncc(cc1F)F)C)C
• InChI: InChI=1S/C16H17F2N3O/c1-10-4-5-19-13(6-10)7-11(2)21(3)16(22)15-14(18)8-12(17)9-20-15/h4-6,8-9,11H,7H2,1-3H3
• InChIKey: JMKIGSMQGFPPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.282842
• LogD (pH = 7.4): 2.4769034
• Log P: 2.4801018
• 摩尔折射率: 78.9266 cm^3
• 极化性: 29.49361 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 1.25
• LOG S: -1.19
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4