4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 701780
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(nc(sc1)NC)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C16H21N5OS/c1-11-8-13(9-12(2)18-11)20-4-6-21(7-5-20)15(22)14-10-23-16(17-3)19-14/h8-10H,4-7H2,1-3H3,(H,17,19)
• InChIKey: VKQSFCXAJLFOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.207916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6551941
• LogD (pH = 7.4): -0.3558557
• Log P: 1.2562171
• 摩尔折射率: 93.008 cm^3
• 极化性: 33.960266 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.87
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3