5-(4-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 405059
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c12c(nc(nc1N1CCN(c3cc(=O)n(nc3)C)CC1)C)oc(n2)C
• Canonical SMILES: Cc1nc2oc(nc2c(n1)N1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C16H19N7O2/c1-10-18-15(14-16(19-10)25-11(2)20-14)23-6-4-22(5-7-23)12-8-13(24)21(3)17-9-12/h8-9H,4-7H2,1-3H3
• InChIKey: NFZQYVVKRLVNKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-[4-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.86079985
• LogD (pH = 7.4): 0.8608011
• Log P: 0.8608011
• 摩尔折射率: 93.761 cm^3
• 极化性: 34.062923 Å^3
• 极化表面积: 90.96 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: -1.82
• LOG S: -3.26
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 2