3-cyano-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide

• ChemBase编号: 747121
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: C(=O)(c1cc(C#N)ccc1)NCCNc1c(cncc1)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCCNc1ccncc1C
• InChI: InChI=1S/C16H16N4O/c1-12-11-18-6-5-15(12)19-7-8-20-16(21)14-4-2-3-13(9-14)10-17/h2-6,9,11H,7-8H2,1H3,(H,18,19)(H,20,21)
• InChIKey: OFQYILPHHWYAFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide
• IUPAC传统名: 3-cyano-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide
• 别名: 3-cyano-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.432175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.489323
• LogD (pH = 7.4): 0.54170084
• Log P: 1.4739063
• 摩尔折射率: 82.9218 cm^3
• 极化性: 30.268677 Å^3
• 极化表面积: 77.81 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: 1.81
• LOG S: -3.06
• 极化表面积: 77.81 Å^2
• 可自由旋转的化学键: 5