4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase编号: 697390
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(ncns1)NC(=O)c1ccc(CN(Cc2ccncc2)CC)cc1
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc(cc1)C(=O)Nc1ncns1
• InChI: InChI=1S/C18H19N5OS/c1-2-23(12-15-7-9-19-10-8-15)11-14-3-5-16(6-4-14)17(24)22-18-20-13-21-25-18/h3-10,13H,2,11-12H2,1H3,(H,20,21,22,24)
• InChIKey: VEQCOTODPLHBTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC传统名: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• 别名: 4-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-N-1,2,4-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 10.472329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31462878
• LogD (pH = 7.4): 2.0883772
• Log P: 2.9141848
• 摩尔折射率: 101.8335 cm^3
• 极化性: 37.455116 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.05
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7