N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 462527
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: c1(nc2c(nc1N1CCCC1)non2)N(C(c1ncncc1)C)C
• Canonical SMILES: CN(c1nc2nonc2nc1N1CCCC1)C(c1ccncn1)C
• InChI: InChI=1S/C15H18N8O/c1-10(11-5-6-16-9-17-11)22(2)14-15(23-7-3-4-8-23)19-13-12(18-14)20-24-21-13/h5-6,9-10H,3-4,7-8H2,1-2H3
• InChIKey: CAMFJAJRLUPOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-methyl-N-[1-(4-pyrimidinyl)ethyl]-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.7999097
• LogD (pH = 7.4): 1.7999316
• Log P: 1.7999319
• 摩尔折射率: 93.2404 cm^3
• 极化性: 32.18172 Å^3
• 极化表面积: 96.96 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: 2.94
• LOG S: -2.24
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 4