N5-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N6-(2-methoxyethyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 594868
• 分子式: C15H21N7O2S
• 平均质量: 363.43794
• 单一同位素质量: 363.14774395
• SMILES: n1c2c(nc(c1N(C(c1nc(sc1C)C)C)C)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C15H21N7O2S/c1-8(11-9(2)25-10(3)17-11)22(4)15-14(16-6-7-23-5)18-12-13(19-15)21-24-20-12/h8H,6-7H2,1-5H3,(H,16,18,20)
• InChIKey: VMAABAAYNXPPPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N6-(2-methoxyethyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N6-(2-methoxyethyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N'-(2-methoxyethyl)-N-methyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.872095
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0598304
• LogD (pH = 7.4): 2.0630803
• Log P: 2.0631218
• 摩尔折射率: 100.5492 cm^3
• 极化性: 34.914135 Å^3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.85
• LOG S: -3.18
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 6