4-methyl-2-[(3-methylbutyl)amino]-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 123646
• 分子式: C10H16N2O2S
• 平均质量: 228.31124
• 单一同位素质量: 228.09324876
• SMILES: c1(c(nc(s1)NCCC(C)C)C)C(=O)O
• Canonical SMILES: CC(CCNc1nc(c(s1)C(=O)O)C)C
• InChI: InChI=1S/C10H16N2O2S/c1-6(2)4-5-11-10-12-7(3)8(15-10)9(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)
• InChIKey: GKOMRNQWRBZEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[(3-methylbutyl)amino]-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-[(3-methylbutyl)amino]-1,3-thiazole-5-carboxylic acid
• 别名: 2-(isopentylamino)-4-methylthiazole-5-carboxylic acid

登记号

• PubChem SID: 162217999
• PubChem CID: 28690654

理论计算性质

• Acid pKa: 3.9036329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70615727
• LogD (pH = 7.4): -0.89712465
• Log P: 2.3213773
• 摩尔折射率: 60.9875 cm^3
• 极化性: 22.615587 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true