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

• ChemBase编号: 690151
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C17H18N4OS2/c1-11-14(24-17(18-2)19-11)16(22)21(3)9-13-10-23-15(20-13)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,18,19)
• InChIKey: REWARJNBFPQKIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.839029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8400803
• LogD (pH = 7.4): 2.840373
• Log P: 2.8403769
• 摩尔折射率: 108.5813 cm^3
• 极化性: 37.02837 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.56
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5