2-amino-N,4-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 592209
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C16H16N4OS2/c1-10-13(23-16(17)18-10)15(21)20(2)8-12-9-22-14(19-12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H2,17,18)
• InChIKey: HWXXZBXNVVQRRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.822851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5362298
• LogD (pH = 7.4): 2.538642
• Log P: 2.5386727
• 摩尔折射率: 103.0879 cm^3
• 极化性: 35.19246 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.29
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4