N5-cyclopropyl-N6-[2-(2-methoxyphenyl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 720365
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c12c(nc(c(n1)NC1CC1)NCCc1c(OC)cccc1)non2
• Canonical SMILES: COc1ccccc1CCNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C16H18N6O2/c1-23-12-5-3-2-4-10(12)8-9-17-13-14(18-11-6-7-11)20-16-15(19-13)21-24-22-16/h2-5,11H,6-9H2,1H3,(H,17,19,21)(H,18,20,22)
• InChIKey: KTRANUHFWYYGDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 17.56108
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9934152
• LogD (pH = 7.4): 1.9934314
• Log P: 1.9934317
• 摩尔折射率: 95.0232 cm^3
• 极化性: 32.70816 Å^3
• 极化表面积: 97.99 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 4.94
• LOG S: -4.22
• 极化表面积: 97.99 Å^2