N-[3-(4-methoxyphenyl)propyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 864408
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1cc(ncc1)NC)NCCCc1ccc(cc1)OC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C17H21N3O2/c1-18-16-12-14(9-11-19-16)17(21)20-10-3-4-13-5-7-15(22-2)8-6-13/h5-9,11-12H,3-4,10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: YZGVNLURZQPZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.339461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0996668
• LogD (pH = 7.4): 2.1957717
• Log P: 2.1971571
• 摩尔折射率: 88.8153 cm^3
• 极化性: 32.878204 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.8
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7