N5-methyl-N5-(oxolan-3-yl)-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 645857
• 分子式: C14H16N6O2S
• 平均质量: 332.38084
• 单一同位素质量: 332.10554478
• SMILES: n1c2c(nc(c1N(C1CCOC1)C)NCc1sccc1)non2
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1cccs1)C1COCC1
• InChI: InChI=1S/C14H16N6O2S/c1-20(9-4-5-21-8-9)14-13(15-7-10-3-2-6-23-10)16-11-12(17-14)19-22-18-11/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,16,18)
• InChIKey: YSBQESOKFZATSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-methyl-N5-(oxolan-3-yl)-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-methyl-N5-(oxolan-3-yl)-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-methyl-N-(tetrahydro-3-furanyl)-N'-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.199501
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8462507
• LogD (pH = 7.4): 1.8462507
• Log P: 1.8462507
• 摩尔折射率: 91.3286 cm^3
• 极化性: 31.53525 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.21
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5