2-[methyl({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl})amino]acetic acid

• ChemBase编号: 120792
• 分子式: C8H12N4O3S
• 平均质量: 244.27088
• 单一同位素质量: 244.06301126
• SMILES: c1(sc(nn1)C)NC(=O)CN(CC(=O)O)C
• Canonical SMILES: CN(CC(=O)O)CC(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C8H12N4O3S/c1-5-10-11-8(16-5)9-6(13)3-12(2)4-7(14)15/h3-4H2,1-2H3,(H,14,15)(H,9,11,13)
• InChIKey: ZRCPFKKEEYWCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl})amino]acetic acid
• IUPAC传统名: [methyl({[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]methyl})amino]acetic acid
• 别名: 2-(methyl(2-((5-methyl-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)amino)acetic acid

登记号

• PubChem SID: 162215145
• PubChem CID: 56723864

理论计算性质

• Acid pKa: 2.4663744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2059085
• LogD (pH = 7.4): -4.1892586
• Log P: -3.0616612
• 摩尔折射率: 59.6798 cm^3
• 极化性: 21.687853 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true