N6-cyclopentyl-N5-(2-methoxyethyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 502651
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: c12nc(c(nc1non2)NC1CCCC1)N(CCOC)C
• Canonical SMILES: COCCN(c1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C13H20N6O2/c1-19(7-8-20-2)13-12(14-9-5-3-4-6-9)15-10-11(16-13)18-21-17-10/h9H,3-8H2,1-2H3,(H,14,15,17)
• InChIKey: JTPHWKPTFKAELY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopentyl-N5-(2-methoxyethyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N6-cyclopentyl-N5-(2-methoxyethyl)-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N'-cyclopentyl-N-(2-methoxyethyl)-N-methyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• Acid pKa: 17.566593
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6153961
• LogD (pH = 7.4): 1.6153961
• Log P: 1.6153961
• 摩尔折射率: 83.6727 cm^3
• 极化性: 28.770227 Å^3
• 极化表面积: 89.2 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: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -2.95
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 5