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

• ChemBase编号: 823252
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c12c(nc(c(n1)NC1CC(OCC1)(C)C)NC1CCCC1)non2
• Canonical SMILES: CC1(C)OCCC(C1)Nc1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C16H24N6O2/c1-16(2)9-11(7-8-23-16)18-13-12(17-10-5-3-4-6-10)19-14-15(20-13)22-24-21-14/h10-11H,3-9H2,1-2H3,(H,17,19,21)(H,18,20,22)
• InChIKey: DVRVJSKHZVIRKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.185797
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.6854273
• LogD (pH = 7.4): 1.6854435
• Log P: 1.6854438
• 摩尔折射率: 95.9269 cm^3
• 极化性: 33.54301 Å^3
• 极化表面积: 97.99 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: 6
• 质子供体: 2
• Log P: 4.71
• LOG S: -4.42
• 极化表面积: 97.99 Å^2
• 可自由旋转的化学键: 4