N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 477074
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: n1c2c(nc(c1N1CCCCC1)N(Cc1n3c(nc1)cccc3)C)non2
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCCC1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C18H20N8O/c1-24(12-13-11-19-14-7-3-6-10-26(13)14)17-18(25-8-4-2-5-9-25)21-16-15(20-17)22-27-23-16/h3,6-7,10-11H,2,4-5,8-9,12H2,1H3
• InChIKey: WWFAAXXOFFMYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5850661
• LogD (pH = 7.4): 2.1984553
• Log P: 2.2240796
• 摩尔折射率: 106.9613 cm^3
• 极化性: 36.895893 Å^3
• 极化表面积: 88.48 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: 4.71
• LOG S: -3.54
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 4