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

• ChemBase编号: 467172
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: n1c2c(nc(c1N(C(c1nc(sc1C)C)C)C)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C16H23N7O2S/c1-9(12-10(2)26-11(3)18-12)23(4)16-15(17-7-6-8-24-5)19-13-14(20-16)22-25-21-13/h9H,6-8H2,1-5H3,(H,17,19,21)
• InChIKey: ZDFOTIVFZLDVRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.209492
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.1197903
• LogD (pH = 7.4): 2.12304
• Log P: 2.1230817
• 摩尔折射率: 105.4146 cm^3
• 极化性: 36.738754 Å^3
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.21
• LOG S: -3.52
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 7