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

• ChemBase编号: 471115
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c12c(nc(c(n1)NC1CC(OCC1)(C)C)NCc1sccc1)non2
• Canonical SMILES: CC1(C)OCCC(C1)Nc1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C16H20N6O2S/c1-16(2)8-10(5-6-23-16)18-13-12(17-9-11-4-3-7-25-11)19-14-15(20-13)22-24-21-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,19,21)(H,18,20,22)
• InChIKey: CAPPFDDQPCGYDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.258623
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9680772
• LogD (pH = 7.4): 1.9680961
• Log P: 1.9680964
• 摩尔折射率: 101.0162 cm^3
• 极化性: 35.18569 Å^3
• 极化表面积: 97.99 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: 2
• Log P: 4.33
• LOG S: -4.78
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 5