2-amino-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 744107
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: c1(c(nc(s1)N)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Nc1sc(c(n1)C)C(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C12H18N6OS/c1-7-10(20-12(13)15-7)11(19)14-5-4-6-18-9(3)16-8(2)17-18/h4-6H2,1-3H3,(H2,13,15)(H,14,19)
• InChIKey: NYTMYCTVJZVYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-amino-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.417958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13636436
• LogD (pH = 7.4): 0.13976367
• Log P: 0.13980715
• 摩尔折射率: 89.8878 cm^3
• 极化性: 28.522879 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.17
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5