6-(4-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 725788
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C17H14N6O2S/c18-10-12-1-2-14(19-11-12)21-3-5-22(6-4-21)16(25)13-9-15(24)20-17-23(13)7-8-26-17/h1-2,7-9,11H,3-6H2
• InChIKey: FCQVAIBOVSWKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 6-{4-[(7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.82322764
• LogD (pH = 7.4): 0.82366204
• Log P: 0.8236676
• 摩尔折射率: 99.361 cm^3
• 极化性: 36.283413 Å^3
• 极化表面积: 92.9 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: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -3.27
• 极化表面积: 94.6 Å^2
• 可自由旋转的化学键: 2