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

• ChemBase编号: 635168
• 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(c3ncccn3)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H20N8O/c1-12(2)14-10-13(22-17-20-11-21-25(14)17)15(26)23-6-8-24(9-7-23)16-18-4-3-5-19-16/h3-5,10-12H,6-9H2,1-2H3
• InChIKey: TWMUGVXAXLGFOO-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}pyrimidine
• IUPAC传统名: 2-(4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperazin-1-yl)pyrimidine
• 别名: 7-isopropyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)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): 1.4748472
• LogD (pH = 7.4): 1.4769406
• Log P: 1.4769673
• 摩尔折射率: 109.4089 cm^3
• 极化性: 35.445995 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: -0.08
• LOG S: -3.01
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3