4-{6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine

• ChemBase编号: 763074
• 分子式: C19H24N8O2
• 平均质量: 396.44626
• 单一同位素质量: 396.20222205
• SMILES: n1c2c(nc(c1N1CCOCC1)N1CCN(c3cc(nc(c3)C)C)CC1)non2
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)c1nc2nonc2nc1N1CCOCC1
• InChI: InChI=1S/C19H24N8O2/c1-13-11-15(12-14(2)20-13)25-3-5-26(6-4-25)18-19(27-7-9-28-10-8-27)22-17-16(21-18)23-29-24-17/h11-12H,3-10H2,1-2H3
• InChIKey: HTBRVZSBSLCVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• IUPAC传统名: 4-{6-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl}morpholine
• 别名: 5-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -0.40366083
• LogD (pH = 7.4): -0.10433461
• Log P: 1.5077428
• 摩尔折射率: 113.1 cm^3
• 极化性: 39.552624 Å^3
• 极化表面积: 96.54 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: 7
• 质子供体: 0
• Log P: 3.73
• LOG S: -3.41
• 极化表面积: 96.54 Å^2
• 可自由旋转的化学键: 3