4-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 540366
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)C)c(nc(s1)N)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C17H20N4O2S/c1-10-4-6-13(7-5-10)21-8-11(2)20(9-14(21)22)16(23)15-12(3)19-17(18)24-15/h4-7,11H,8-9H2,1-3H3,(H2,18,19)
• InChIKey: QVBXZRMORDUEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.269728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5817013
• LogD (pH = 7.4): 1.5839585
• Log P: 1.5839874
• 摩尔折射率: 93.6563 cm^3
• 极化性: 34.923897 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.34
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 2