2-amino-4-methyl-N-(5-methyl-2-pentanamidophenyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 862024
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)Nc2c(NC(=O)CCCC)ccc(c2)C)c(nc(s1)N)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1sc(nc1C)N)C
• InChI: InChI=1S/C17H22N4O2S/c1-4-5-6-14(22)20-12-8-7-10(2)9-13(12)21-16(23)15-11(3)19-17(18)24-15/h7-9H,4-6H2,1-3H3,(H2,18,19)(H,20,22)(H,21,23)
• InChIKey: JOPGVENJZGLVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-(5-methyl-2-pentanamidophenyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-(5-methyl-2-pentanamidophenyl)-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-methyl-N-[5-methyl-2-(pentanoylamino)phenyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.025888
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.182506
• LogD (pH = 7.4): 3.183835
• Log P: 3.183862
• 摩尔折射率: 99.0823 cm^3
• 极化性: 35.82068 Å^3
• 极化表面积: 97.11 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: 3
• 质子供体: 3
• Log P: 2.55
• LOG S: -3.9
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6