2-(4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 712272
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: c12C(C(=O)N3CCN(c4ncccn4)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H20N8O/c24-14(12-4-1-2-7-23-13(12)18-19-20-23)21-8-10-22(11-9-21)15-16-5-3-6-17-15/h3,5-6,12H,1-2,4,7-11H2
• InChIKey: NPJSMDSWCCJUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazin-1-yl)pyrimidine
• 别名: 9-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.458401
• LogD (pH = 7.4): 0.46049383
• Log P: 0.46052057
• 摩尔折射率: 101.1388 cm^3
• 极化性: 32.5078 Å^3
• 极化表面积: 92.93 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: 6
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.79
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 2