1-methyl-4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane

• ChemBase编号: 471146
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCN(CCC1)C)non2
• Canonical SMILES: CN1CCCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C14H21N7OS/c1-19-3-2-4-20(6-5-19)13-14(21-7-9-23-10-8-21)16-12-11(15-13)17-22-18-12/h2-10H2,1H3
• InChIKey: YZWHYJVCEAYRFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepane
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.494416
• LogD (pH = 7.4): 0.27801836
• Log P: 1.2111737
• 摩尔折射率: 96.7264 cm^3
• 极化性: 33.746834 Å^3
• 极化表面积: 74.42 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: 3.11
• LOG S: -1.26
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 2