N-[5-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-(dimethylamino)acetamide

• ChemBase编号: 439590
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: s1c(nnc1N)C(NC(=O)Nc1cc(NC(=O)CN(C)C)c(cc1)C)C
• Canonical SMILES: CN(CC(=O)Nc1cc(ccc1C)NC(=O)NC(c1nnc(s1)N)C)C
• InChI: InChI=1S/C16H23N7O2S/c1-9-5-6-11(7-12(9)20-13(24)8-23(3)4)19-16(25)18-10(2)14-21-22-15(17)26-14/h5-7,10H,8H2,1-4H3,(H2,17,22)(H,20,24)(H2,18,19,25)
• InChIKey: OUORBBXFLMVTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-(dimethylamino)acetamide
• IUPAC传统名: N-[5-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-2-methylphenyl]-2-(dimethylamino)acetamide
• 别名: N~1~-{5-[({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}carbonyl)amino]-2-methylphenyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.121131
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.92709523
• LogD (pH = 7.4): 0.54149103
• Log P: 0.7404909
• 摩尔折射率: 105.766 cm^3
• 极化性: 37.756264 Å^3
• 极化表面积: 125.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.39
• LOG S: -2.29
• 极化表面积: 125.27 Å^2
• 可自由旋转的化学键: 6