N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 693908
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(c(nns1)C)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1snnc1C)C
• InChI: InChI=1S/C12H15N5OS/c1-8-10(19-16-15-8)12(18)14-7-9-5-4-6-13-11(9)17(2)3/h4-6H,7H2,1-3H3,(H,14,18)
• InChIKey: ZJCLCHSVJXYSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.446371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36350358
• LogD (pH = 7.4): 1.080589
• Log P: 1.1094115
• 摩尔折射率: 75.9045 cm^3
• 极化性: 27.29152 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -3.27
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3