N-cyclopentyl-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase编号: 730409
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: n1c2c(nc(c1N1CCSCC1)NC1CCCC1)non2
• Canonical SMILES: S1CCN(CC1)c1nc2nonc2nc1NC1CCCC1
• InChI: InChI=1S/C13H18N6OS/c1-2-4-9(3-1)14-12-13(19-5-7-21-8-6-19)16-11-10(15-12)17-20-18-11/h9H,1-8H2,(H,14,15,17)
• InChIKey: BJHGDBMVHPNALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC传统名: N-cyclopentyl-6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• 别名: N-cyclopentyl-6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

理论计算性质

JChem

• Acid pKa: 17.550224
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0235305
• LogD (pH = 7.4): 2.0235305
• Log P: 2.0235305
• 摩尔折射率: 87.9893 cm^3
• 极化性: 30.387766 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.74
• LOG S: -3.95
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3