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

• ChemBase编号: 500518
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c12n(c(cc(n1)C(=O)N1CCN(c3nccnc3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H20N8O/c1-12(2)14-9-13(22-17-20-11-21-25(14)17)16(26)24-7-5-23(6-8-24)15-10-18-3-4-19-15/h3-4,9-12H,5-8H2,1-2H3
• InChIKey: YURCURTZPQROKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-(4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperazin-1-yl)pyrazine
• 别名: 7-isopropyl-5-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.88069606
• LogD (pH = 7.4): 0.880803
• Log P: 0.88080436
• 摩尔折射率: 108.7983 cm^3
• 极化性: 35.442825 Å^3
• 极化表面积: 92.41 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: -1.01
• LOG S: -2.22
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3