2-ethyl-5-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)pyrimidine

• ChemBase编号: 667407
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)c2cnc(nc2)CC)CC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C17H20N8O/c1-3-14-18-9-13(10-19-14)16(26)24-6-4-23(5-7-24)15-8-12(2)22-17-20-11-21-25(15)17/h8-11H,3-7H2,1-2H3
• InChIKey: ORTZFZYIIGLEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)pyrimidine
• IUPAC传统名: 2-ethyl-5-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carbonyl)pyrimidine
• 别名: 7-{4-[(2-ethyl-5-pyrimidinyl)carbonyl]-1-piperazinyl}-5-methyl[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): 0.78540844
• LogD (pH = 7.4): 0.78543264
• Log P: 0.78543293
• 摩尔折射率: 108.7857 cm^3
• 极化性: 35.363434 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: -1.5
• LOG S: -1.8
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3