1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine

• ChemBase编号: 744716
• 分子式: C17H22N8OS
• 平均质量: 386.47458
• 单一同位素质量: 386.16372836
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(Cc3nc(sc3)C)CC1)non2
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C17H22N8OS/c1-12-18-13(11-27-12)10-23-6-8-25(9-7-23)17-16(24-4-2-3-5-24)19-14-15(20-17)22-26-21-14/h11H,2-10H2,1H3
• InChIKey: DWUDXOVMKURJEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• 别名: 5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.1899127
• LogD (pH = 7.4): 1.7679399
• Log P: 1.783655
• 摩尔折射率: 107.7814 cm^3
• 极化性: 38.01032 Å^3
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.55
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 4