N5-{imidazo[1,2-a]pyridin-3-ylmethyl}-N5-methyl-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 410975
• 分子式: C18H16N8OS
• 平均质量: 392.43764
• 单一同位素质量: 392.11677817
• SMILES: c12nc(c(nc1non2)NCc1sccc1)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1cccs1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C18H16N8OS/c1-25(11-12-9-19-14-6-2-3-7-26(12)14)18-17(20-10-13-5-4-8-28-13)21-15-16(22-18)24-27-23-15/h2-9H,10-11H2,1H3,(H,20,21,23)
• InChIKey: QBBSTNBXIUQEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-{imidazo[1,2-a]pyridin-3-ylmethyl}-N5-methyl-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-{imidazo[1,2-a]pyridin-3-ylmethyl}-N5-methyl-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-N'-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 16.197918
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7367887
• LogD (pH = 7.4): 2.350178
• Log P: 2.375802
• 摩尔折射率: 112.087 cm^3
• 极化性: 38.532745 Å^3
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.55
• LOG S: -4.79
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 6