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

• ChemBase编号: 741167
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c12n(c(cc(n1)C(=O)N1CCN(c3ncc(C#N)cc3)CC1)C(C)C)ncn2
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C19H20N8O/c1-13(2)16-9-15(24-19-22-12-23-27(16)19)18(28)26-7-5-25(6-8-26)17-4-3-14(10-20)11-21-17/h3-4,9,11-13H,5-8H2,1-2H3
• InChIKey: UFLSWXWLPKLIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 6-{4-[(7-isopropyl[1,2,4]triazolo[1,5-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): 1.9541327
• LogD (pH = 7.4): 1.9545674
• Log P: 1.9545729
• 摩尔折射率: 116.6768 cm^3
• 极化性: 38.156246 Å^3
• 极化表面积: 103.31 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: 6
• 质子供体: 0
• Log P: -0.21
• LOG S: -3.34
• 极化表面积: 103.31 Å^2
• 可自由旋转的化学键: 3