6-[4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 774329
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(C(=O)N2CCN(c3ncc(C#N)cc3)CC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCN(CC1)c1ccc(cn1)C#N)C
• InChI: InChI=1S/C17H19N5OS/c1-3-14-16(24-12(2)20-14)17(23)22-8-6-21(7-9-22)15-5-4-13(10-18)11-19-15/h4-5,11H,3,6-9H2,1-2H3
• InChIKey: BSISGZZJHNPVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 6-{4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.988046
• LogD (pH = 7.4): 1.9885558
• Log P: 1.9885622
• 摩尔折射率: 94.0082 cm^3
• 极化性: 34.6597 Å^3
• 极化表面积: 73.12 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.65
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3