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

• ChemBase编号: 719790
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c12c(nc(c(n1)NCCc1ncccc1C)NCc1sccc1)non2
• Canonical SMILES: Cc1cccnc1CCNc1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C17H17N7OS/c1-11-4-2-7-18-13(11)6-8-19-14-15(20-10-12-5-3-9-26-12)22-17-16(21-14)23-25-24-17/h2-5,7,9H,6,8,10H2,1H3,(H,19,21,23)(H,20,22,24)
• InChIKey: FHTFQRHONBVILJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.304678
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1491058
• LogD (pH = 7.4): 2.6358533
• Log P: 2.6484652
• 摩尔折射率: 105.1578 cm^3
• 极化性: 36.358692 Å^3
• 极化表面积: 101.65 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: 6
• 质子供体: 2
• Log P: 4.71
• LOG S: -5.2
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 7