methyl 4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 314320
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c12n(c(cc(n1)C(=O)N1CCN(C(=O)OC)CC1)C(C)C)ncn2
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H20N6O3/c1-10(2)12-8-11(18-14-16-9-17-21(12)14)13(22)19-4-6-20(7-5-19)15(23)24-3/h8-10H,4-7H2,1-3H3
• InChIKey: XRFJDWOXBIWLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperazine-1-carboxylate
• 别名: methyl 4-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6767563
• LogD (pH = 7.4): 0.6767569
• Log P: 0.6767569
• 摩尔折射率: 98.1949 cm^3
• 极化性: 32.154236 Å^3
• 极化表面积: 92.93 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: -1.32
• LOG S: -1.81
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3