N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 649731
• 分子式: C17H17N7O2S
• 平均质量: 383.42758
• 单一同位素质量: 383.11644382
• SMILES: n1c2c(nc(c1N1CCSCC1)N(Cc1nc3c(o1)cccc3)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCSCC1)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C17H17N7O2S/c1-23(10-13-18-11-4-2-3-5-12(11)25-13)16-17(24-6-8-27-9-7-24)20-15-14(19-16)21-26-22-15/h2-5H,6-10H2,1H3
• InChIKey: SVDWTOWTFFBWIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.448353
• LogD (pH = 7.4): 2.4483535
• Log P: 2.4483535
• 摩尔折射率: 106.4156 cm^3
• 极化性: 38.65157 Å^3
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.71
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 4