N5-[3-(morpholin-4-yl)propyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase编号: 829889
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: c12c(nc(c(n1)NCCCN1CCOCC1)NCc1sccc1)non2
• Canonical SMILES: O1CCN(CC1)CCCNc1nc2nonc2nc1NCc1cccs1
• InChI: InChI=1S/C16H21N7O2S/c1-3-12(26-10-1)11-18-14-13(19-15-16(20-14)22-25-21-15)17-4-2-5-23-6-8-24-9-7-23/h1,3,10H,2,4-9,11H2,(H,17,19,21)(H,18,20,22)
• InChIKey: CENRTGKJUQAIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[3-(morpholin-4-yl)propyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC传统名: N5-[3-(morpholin-4-yl)propyl]-N6-(thiophen-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• 别名: N-[3-(4-morpholinyl)propyl]-N'-(2-thienylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

理论计算性质

JChem

• 极化性: 36.71488 Å^3
• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.309582
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.24958618
• LogD (pH = 7.4): 1.0490764
• Log P: 1.1698624
• 摩尔折射率: 105.4427 cm^3

Provided by Chembridge

• 极化表面积: 101.23 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 2
• Log P: 4.15
• LOG S: -2.93