N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 738397
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c12nc(c(nc1non2)NCCc1nc(c(s1)C)C)N1CCCC1
• Canonical SMILES: Cc1sc(nc1C)CCNc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C15H19N7OS/c1-9-10(2)24-11(17-9)5-6-16-14-15(22-7-3-4-8-22)19-13-12(18-14)20-23-21-13/h3-8H2,1-2H3,(H,16,18,20)
• InChIKey: MQGBWRKJQSFMIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.975418
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1768048
• LogD (pH = 7.4): 2.18405
• Log P: 2.1841433
• 摩尔折射率: 97.2522 cm^3
• 极化性: 33.38553 Å^3
• 极化表面积: 92.86 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: 4.65
• LOG S: -5.04
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 5