1-[4-methyl-2-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrimidin-5-yl]ethan-1-one

• ChemBase编号: 838177
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n12c(ncn2)nc(cc1N1CCN(c2nc(c(cn2)C(=O)C)C)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)c2ncc(c(n2)C)C(=O)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H20N8O/c1-11-8-15(25-17(21-11)19-10-20-25)23-4-6-24(7-5-23)16-18-9-14(13(3)26)12(2)22-16/h8-10H,4-7H2,1-3H3
• InChIKey: XPMZIKAQYHDJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrimidin-5-yl]ethan-1-one
• IUPAC传统名: 1-[4-methyl-2-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrimidin-5-yl]ethanone
• 别名: 1-{4-methyl-2-[4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]pyrimidin-5-yl}ethanone

理论计算性质

Provided by Chembridge

• Log P: 0.78
• LOG S: -2.95
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 110.0315 cm^3
• 极化性: 35.554905 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
• Acid pKa: 15.752926
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.72251344
• LogD (pH = 7.4): 0.7237747
• Log P: 0.72379076